N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C59H44F4N18O6S — CID 158038973

IUPACN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)CC1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3)n2)ncc1F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1nccs1
InChIInChI=1S/C22H19F2N7O2.C20H13FN6O2S.C17H12FN5O2/c1-22(6-7-22)21(32)27-16-10-26-20(28-19(16)25)15-9-17(14-5-8-33-30-14)31(29-15)11-12-3-2-4-13(23)18(12)24;21-14-4-2-1-3-12(14)11-27-17(15-5-7-29-26-15)9-16(25-27)18-23-10-13(19(28)24-18)20-22-6-8-30-20;18-12-9-19-16(20-17(12)24)14-8-15(13-6-7-25-22-13)23(21-14)10-11-4-2-1-3-5-11/h2-5,8-10H,6-7,11H2,1H3,(H,27,32)(H2,25,26,28);1-10H,11H2,(H,23,24,28);1-9H,10H2,(H,19,20,24)
InChIKeyFICQDDOMHKXDEX-UHFFFAOYSA-N
MW1209.18 g/mol
LogP9.72
Rot. Bonds15

About N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 158038973) has the molecular formula C59H44F4N18O6S and a molecular weight of 1209.18 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID158038973
Molecular FormulaC59H44F4N18O6S
Molecular Weight1209.18 g/mol
Exact Mass1208.33
IUPAC NameN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)CC1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3)n2)ncc1F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1nccs1
InChIInChI=1S/C22H19F2N7O2.C20H13FN6O2S.C17H12FN5O2/c1-22(6-7-22)21(32)27-16-10-26-20(28-19(16)25)15-9-17(14-5-8-33-30-14)31(29-15)11-12-3-2-4-13(23)18(12)24;21-14-4-2-1-3-12(14)11-27-17(15-5-7-29-26-15)9-16(25-27)18-23-10-13(19(28)24-18)20-22-6-8-30-20;18-12-9-19-16(20-17(12)24)14-8-15(13-6-7-25-22-13)23(21-14)10-11-4-2-1-3-5-11/h2-5,8-10H,6-7,11H2,1H3,(H,27,32)(H2,25,26,28);1-10H,11H2,(H,23,24,28);1-9H,10H2,(H,19,20,24)
InChIKeyFICQDDOMHKXDEX-UHFFFAOYSA-N
XLogP9.72
TPSA316.84 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.18
LogP ≤ 59.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 158038973) is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is CC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)CC1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3)n2)ncc1F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1nccs1.
What is the InChIKey of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is FICQDDOMHKXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2.C20H13FN6O2S.C17H12FN5O2/c1-22(6-7-22)21(32)27-16-10-26-20(28-19(16)25)15-9-17(14-5-8-33-30-14)31(29-15)11-12-3-2-4-13(23)18(12)24;21-14-4-2-1-3-12(14)11-27-17(15-5-7-29-26-15)9-16(25-27)18-23-10-13(19(28)24-18)20-22-6-8-30-20;18-12-9-19-16(20-17(12)24)14-8-15(13-6-7-25-22-13)23(21-14)10-11-4-2-1-3-5-11/h2-5,8-10H,6-7,11H2,1H3,(H,27,32)(H2,25,26,28);1-10H,11H2,(H,23,24,28);1-9H,10H2,(H,19,20,24).
What are the key properties of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 1209.18 g/mol, XLogP of 9.72, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide;2-[1-benzyl-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 158038973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).