N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride

C26H25ClF5N7O — CID 172626679

About N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride

N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride (PubChem CID 172626679) has the molecular formula C26H25ClF5N7O and a molecular weight of 581.98 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride
• PubChem CID: 172626679
• Molecular Formula: C26H25ClF5N7O
• Molecular Weight: 581.98 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride
• SMILES: COc1cccc(F)c1-c1nc(Nc2cc(N3CC[C@@H](F)[C@H](N)C3)c(-c3cnn(C(F)F)c3)cn2)ccc1F.Cl
• InChI: InChI=1S/C26H24F5N7O.ClH/c1-39-21-4-2-3-17(28)24(21)25-18(29)5-6-22(36-25)35-23-9-20(37-8-7-16(27)19(32)13-37)15(11-33-23)14-10-34-38(12-14)26(30)31;/h2-6,9-12,16,19,26H,7-8,13,32H2,1H3,(H,33,35,36);1H/t16-,19-;/m1./s1
• InChIKey: LBKAXDJCTFSGCS-LJLRIERRSA-N
• XLogP: 5.73
• TPSA: 94.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.98
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride?

The IUPAC name of N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride (CID 172626679) is N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride.

What is the SMILES notation for N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride?

The canonical SMILES for N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride is COc1cccc(F)c1-c1nc(Nc2cc(N3CC[C@@H](F)[C@H](N)C3)c(-c3cnn(C(F)F)c3)cn2)ccc1F.Cl.

What is the InChIKey of N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride?

The InChIKey is LBKAXDJCTFSGCS-LJLRIERRSA-N. The full InChI is InChI=1S/C26H24F5N7O.ClH/c1-39-21-4-2-3-17(28)24(21)25-18(29)5-6-22(36-25)35-23-9-20(37-8-7-16(27)19(32)13-37)15(11-33-23)14-10-34-38(12-14)26(30)31;/h2-6,9-12,16,19,26H,7-8,13,32H2,1H3,(H,33,35,36);1H/t16-,19-;/m1./s1.

What are the key properties of N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride?

N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride has a molecular weight of 581.98 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridin-2-amine;hydrochloride is sourced from PubChem (CID 172626679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).