6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

C26H29F3N6O3 — CID 58317679

IUPAC6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(NC4CCCC(F)(F)[C@@H]4N)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1
InChIInChI=1S/C26H29F3N6O3/c1-34-11-15(10-31-34)22-20-17(21(27)24(33-22)32-18-5-4-8-26(28,29)23(18)30)13-35(25(20)36)12-14-6-7-16(37-2)9-19(14)38-3/h6-7,9-11,18,23H,4-5,8,12-13,30H2,1-3H3,(H,32,33)/t18?,23-/m1/s1
InChIKeyOXQGJXUMTKYVKL-WBPHRXDCSA-N
MW530.55 g/mol
LogP3.72
Rot. Bonds7

About 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317679) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID58317679
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(NC4CCCC(F)(F)[C@@H]4N)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1
InChIInChI=1S/C26H29F3N6O3/c1-34-11-15(10-31-34)22-20-17(21(27)24(33-22)32-18-5-4-8-26(28,29)23(18)30)13-35(25(20)36)12-14-6-7-16(37-2)9-19(14)38-3/h6-7,9-11,18,23H,4-5,8,12-13,30H2,1-3H3,(H,32,33)/t18?,23-/m1/s1
InChIKeyOXQGJXUMTKYVKL-WBPHRXDCSA-N
XLogP3.72
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 58317679) is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2Cc3c(F)c(NC4CCCC(F)(F)[C@@H]4N)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1.
What is the InChIKey of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is OXQGJXUMTKYVKL-WBPHRXDCSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-34-11-15(10-31-34)22-20-17(21(27)24(33-22)32-18-5-4-8-26(28,29)23(18)30)13-35(25(20)36)12-14-6-7-16(37-2)9-19(14)38-3/h6-7,9-11,18,23H,4-5,8,12-13,30H2,1-3H3,(H,32,33)/t18?,23-/m1/s1.
What are the key properties of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 530.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).