5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one

C101H92ClF5N16O8 — CID 158652334

IUPAC5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(C)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(Cl)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)cc(=O)n2-c2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C26H25FN4O2.C25H22ClFN4O2.C25H22F2N4O2.C25H23FN4O2/c1-16-25(33-15-17-11-12-29-14-17)30-24(20-7-10-23(28-2)22(27)13-20)31(26(16)32)21-8-5-19(6-9-21)18-3-4-18;1-28-21-9-6-18(12-20(21)27)23-30-24(33-14-15-10-11-29-13-15)22(26)25(32)31(23)19-7-4-17(5-8-19)16-2-3-16;1-28-21-9-6-18(12-20(21)26)23-30-24(33-14-15-10-11-29-13-15)22(27)25(32)31(23)19-7-4-17(5-8-19)16-2-3-16;1-27-22-9-6-19(12-21(22)26)25-29-23(32-15-16-10-11-28-14-16)13-24(31)30(25)20-7-4-18(5-8-20)17-2-3-17/h5-10,13,17-18,29H,3-4,11-12,14-15H2,1H3;2*4-9,12,15-16,29H,2-3,10-11,13-14H2;4-9,12-13,16-17,28H,2-3,10-11,14-15H2/t17-;2*15-;16-/m1111/s1
InChIKeyIBSATOCNOCESNC-IVNSNXHHSA-N
MW1788.39 g/mol
LogP18.92
Rot. Bonds24

About 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one

5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one (PubChem CID 158652334) has the molecular formula C101H92ClF5N16O8 and a molecular weight of 1788.39 g/mol. Its IUPAC name is 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
PubChem CID158652334
Molecular FormulaC101H92ClF5N16O8
Molecular Weight1788.39 g/mol
Exact Mass1786.69
IUPAC Name5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(C)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(Cl)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)cc(=O)n2-c2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C26H25FN4O2.C25H22ClFN4O2.C25H22F2N4O2.C25H23FN4O2/c1-16-25(33-15-17-11-12-29-14-17)30-24(20-7-10-23(28-2)22(27)13-20)31(26(16)32)21-8-5-19(6-9-21)18-3-4-18;1-28-21-9-6-18(12-20(21)27)23-30-24(33-14-15-10-11-29-13-15)22(26)25(32)31(23)19-7-4-17(5-8-19)16-2-3-16;1-28-21-9-6-18(12-20(21)26)23-30-24(33-14-15-10-11-29-13-15)22(27)25(32)31(23)19-7-4-17(5-8-19)16-2-3-16;1-27-22-9-6-19(12-21(22)26)25-29-23(32-15-16-10-11-28-14-16)13-24(31)30(25)20-7-4-18(5-8-20)17-2-3-17/h5-10,13,17-18,29H,3-4,11-12,14-15H2,1H3;2*4-9,12,15-16,29H,2-3,10-11,13-14H2;4-9,12-13,16-17,28H,2-3,10-11,14-15H2/t17-;2*15-;16-/m1111/s1
InChIKeyIBSATOCNOCESNC-IVNSNXHHSA-N
XLogP18.92
TPSA242.04 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.39
LogP ≤ 518.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
CID 140784996
6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 159558412
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one
CID 140784974
6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 140785024
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 140785018
4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324329
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
[(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone
CID 140909904
4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633089
4-chloro-2-methylsulfanyl-6-(piperidin-3-ylmethoxy)pyrimidine;hydrochloride
CID 71643214
2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 162189948
2-methylsulfanyl-4-(pyrrolidin-3-ylmethoxy)pyrimidine;hydrochloride
CID 71643354

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
The IUPAC name of 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one (CID 158652334) is 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(C)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(Cl)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCNC3)cc(=O)n2-c2ccc(C3CC3)cc2)cc1F.
What is the InChIKey of 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
The InChIKey is IBSATOCNOCESNC-IVNSNXHHSA-N. The full InChI is InChI=1S/C26H25FN4O2.C25H22ClFN4O2.C25H22F2N4O2.C25H23FN4O2/c1-16-25(33-15-17-11-12-29-14-17)30-24(20-7-10-23(28-2)22(27)13-20)31(26(16)32)21-8-5-19(6-9-21)18-3-4-18;1-28-21-9-6-18(12-20(21)27)23-30-24(33-14-15-10-11-29-13-15)22(26)25(32)31(23)19-7-4-17(5-8-19)16-2-3-16;1-28-21-9-6-18(12-20(21)26)23-30-24(33-14-15-10-11-29-13-15)22(27)25(32)31(23)19-7-4-17(5-8-19)16-2-3-16;1-27-22-9-6-19(12-21(22)26)25-29-23(32-15-16-10-11-28-14-16)13-24(31)30(25)20-7-4-18(5-8-20)17-2-3-17/h5-10,13,17-18,29H,3-4,11-12,14-15H2,1H3;2*4-9,12,15-16,29H,2-3,10-11,13-14H2;4-9,12-13,16-17,28H,2-3,10-11,14-15H2/t17-;2*15-;16-/m1111/s1.
What are the key properties of 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one has a molecular weight of 1788.39 g/mol, XLogP of 18.92, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one is sourced from PubChem (CID 158652334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).