cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile

C24H24F2N6O2 — CID 136950880

About cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile

cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile (PubChem CID 136950880) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile
• PubChem CID: 136950880
• Molecular Formula: C24H24F2N6O2
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.19
• IUPAC Name: cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile
• SMILES: Cc1cc(Nc2nn([C@@H]3CC(F)(F)C[C@H]3C#N)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C24H24F2N6O2/c1-14-10-16(4-5-17(14)23(34)31-8-2-3-9-31)29-21-20-18(6-7-28-22(20)33)32(30-21)19-12-24(25,26)11-15(19)13-27/h4-7,10,15,19H,2-3,8-9,11-12H2,1H3,(H,28,33)(H,29,30)/t15-,19+/m0/s1
• InChIKey: IIBGSSDECOOUPY-HNAYVOBHSA-N
• XLogP: 4.12
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?

The IUPAC name of cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile (CID 136950880) is cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile.

What is the SMILES notation for cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?

The canonical SMILES for cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile is Cc1cc(Nc2nn([C@@H]3CC(F)(F)C[C@H]3C#N)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCC1.

What is the InChIKey of cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?

The InChIKey is IIBGSSDECOOUPY-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-14-10-16(4-5-17(14)23(34)31-8-2-3-9-31)29-21-20-18(6-7-28-22(20)33)32(30-21)19-12-24(25,26)11-15(19)13-27/h4-7,10,15,19H,2-3,8-9,11-12H2,1H3,(H,28,33)(H,29,30)/t15-,19+/m0/s1.

What are the key properties of cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile?

cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile has a molecular weight of 466.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-4,4-difluoro-2-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 136950880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).