6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride

C27H26ClF3N8O — CID 172626659

About 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride

6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride (PubChem CID 172626659) has the molecular formula C27H26ClF3N8O and a molecular weight of 571.01 g/mol. Its IUPAC name is 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
• PubChem CID: 172626659
• Molecular Formula: C27H26ClF3N8O
• Molecular Weight: 571.01 g/mol
• Exact Mass: 570.19
• IUPAC Name: 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
• SMILES: COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)F)c3)cn2)ccc1C#N.Cl
• InChI: InChI=1S/C27H25F3N8O.ClH/c1-39-22-6-2-5-20(28)25(22)26-16(11-31)7-8-23(36-26)35-24-10-21(37-9-3-4-18(32)15-37)19(13-33-24)17-12-34-38(14-17)27(29)30;/h2,5-8,10,12-14,18,27H,3-4,9,15,32H2,1H3,(H,33,35,36);1H/t18-;/m0./s1
• InChIKey: HTRCSXWGWZTSNS-FERBBOLQSA-N
• XLogP: 5.51
• TPSA: 117.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.01
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride?

The IUPAC name of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride (CID 172626659) is 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride.

What is the SMILES notation for 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride?

The canonical SMILES for 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride is COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)F)c3)cn2)ccc1C#N.Cl.

What is the InChIKey of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride?

The InChIKey is HTRCSXWGWZTSNS-FERBBOLQSA-N. The full InChI is InChI=1S/C27H25F3N8O.ClH/c1-39-22-6-2-5-20(28)25(22)26-16(11-31)7-8-23(36-26)35-24-10-21(37-9-3-4-18(32)15-37)19(13-33-24)17-12-34-38(14-17)27(29)30;/h2,5-8,10,12-14,18,27H,3-4,9,15,32H2,1H3,(H,33,35,36);1H/t18-;/m0./s1.

What are the key properties of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride?

6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride has a molecular weight of 571.01 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 172626659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).