1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine

C36H44F3N7 — CID 175804100

About 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine

1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine (PubChem CID 175804100) has the molecular formula C36H44F3N7 and a molecular weight of 631.79 g/mol. Its IUPAC name is 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine
• PubChem CID: 175804100
• Molecular Formula: C36H44F3N7
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.36
• IUPAC Name: 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine
• SMILES: Cc1ccc(N2CCC[C@H](N(CC3=C(N4CCC(N)C(F)(F)C4)N(C4CC4)c4ccc(F)cc4C3)Cc3ccnc(C)c3)C2)cn1
• InChI: InChI=1S/C36H44F3N7/c1-24-5-7-31(19-42-24)43-14-3-4-32(22-43)45(20-26-11-13-41-25(2)16-26)21-28-17-27-18-29(37)6-10-33(27)46(30-8-9-30)35(28)44-15-12-34(40)36(38,39)23-44/h5-7,10-11,13,16,18-19,30,32,34H,3-4,8-9,12,14-15,17,20-23,40H2,1-2H3/t32-,34?/m0/s1
• InChIKey: VFGCSZDINLCOPP-TXEYEHERSA-N
• XLogP: 5.81
• TPSA: 64.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine?

The IUPAC name of 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine (CID 175804100) is 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine.

What is the SMILES notation for 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine?

The canonical SMILES for 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine is Cc1ccc(N2CCC[C@H](N(CC3=C(N4CCC(N)C(F)(F)C4)N(C4CC4)c4ccc(F)cc4C3)Cc3ccnc(C)c3)C2)cn1.

What is the InChIKey of 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine?

The InChIKey is VFGCSZDINLCOPP-TXEYEHERSA-N. The full InChI is InChI=1S/C36H44F3N7/c1-24-5-7-31(19-42-24)43-14-3-4-32(22-43)45(20-26-11-13-41-25(2)16-26)21-28-17-27-18-29(37)6-10-33(27)46(30-8-9-30)35(28)44-15-12-34(40)36(38,39)23-44/h5-7,10-11,13,16,18-19,30,32,34H,3-4,8-9,12,14-15,17,20-23,40H2,1-2H3/t32-,34?/m0/s1.

What are the key properties of 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine?

1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine has a molecular weight of 631.79 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4H-quinolin-2-yl]-3,3-difluoropiperidin-4-amine is sourced from PubChem (CID 175804100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).