3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one

C25H22F2N4O2 — CID 140784996

IUPAC3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@H]3CCNC3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C25H22F2N4O2/c1-28-21-9-6-18(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/h4-9,12,15-16,29H,2-3,10-11,13-14H2/t15-/m0/s1
InChIKeyKTPHRECAYLBGRQ-HNNXBMFYSA-N
MW448.47 g/mol
LogP4.59
Rot. Bonds6

About 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one

3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one (PubChem CID 140784996) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
PubChem CID140784996
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@H]3CCNC3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C25H22F2N4O2/c1-28-21-9-6-18(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/h4-9,12,15-16,29H,2-3,10-11,13-14H2/t15-/m0/s1
InChIKeyKTPHRECAYLBGRQ-HNNXBMFYSA-N
XLogP4.59
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
[(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone
CID 140909904
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
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
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
4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324329
6-(2,6-difluorophenyl)-4-(3-fluoro-4-isocyanophenyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]quinazolin-2-amine
CID 176622360
4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633089
2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 148545837
5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493473

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
The IUPAC name of 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one (CID 140784996) is 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
The canonical SMILES for 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(OC[C@H]3CCNC3)c(F)c(=O)n2-c2ccc(C3CC3)cc2)cc1F.
What is the InChIKey of 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
The InChIKey is KTPHRECAYLBGRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-28-21-9-6-18(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/h4-9,12,15-16,29H,2-3,10-11,13-14H2/t15-/m0/s1.
What are the key properties of 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one?
3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one has a molecular weight of 448.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one is sourced from PubChem (CID 140784996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).