(7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile

C27H30F2N6O2 — CID 162570121

About (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile

(7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile (PubChem CID 162570121) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile.

Molecular Properties

• Compound Name: (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile
• PubChem CID: 162570121
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile
• SMILES: COC(c1ccc(Nc2nn(C3CC34CC(F)(F)C[C@H]4C#N)c3cc[nH]c(=O)c23)cc1C)N1CCCC1
• InChI: InChI=1S/C27H30F2N6O2/c1-16-11-18(5-6-19(16)25(37-2)34-9-3-4-10-34)32-23-22-20(7-8-31-24(22)36)35(33-23)21-13-26(21)15-27(28,29)12-17(26)14-30/h5-8,11,17,21,25H,3-4,9-10,12-13,15H2,1-2H3,(H,31,36)(H,32,33)/t17-,21?,25?,26?/m0/s1
• InChIKey: IIGALQSPYWNZQC-NGKZENCYSA-N
• XLogP: 5.02
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile?

The IUPAC name of (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile (CID 162570121) is (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile.

What is the SMILES notation for (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile?

The canonical SMILES for (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile is COC(c1ccc(Nc2nn(C3CC34CC(F)(F)C[C@H]4C#N)c3cc[nH]c(=O)c23)cc1C)N1CCCC1.

What is the InChIKey of (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile?

The InChIKey is IIGALQSPYWNZQC-NGKZENCYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-16-11-18(5-6-19(16)25(37-2)34-9-3-4-10-34)32-23-22-20(7-8-31-24(22)36)35(33-23)21-13-26(21)15-27(28,29)12-17(26)14-30/h5-8,11,17,21,25H,3-4,9-10,12-13,15H2,1-2H3,(H,31,36)(H,32,33)/t17-,21?,25?,26?/m0/s1.

What are the key properties of (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile?

(7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile has a molecular weight of 508.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5,5-difluoro-2-[3-[4-[methoxy(pyrrolidin-1-yl)methyl]-3-methylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.4]heptane-7-carbonitrile is sourced from PubChem (CID 162570121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).