2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C31H36F3N5O2 — CID 126644055

About 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644055) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• PubChem CID: 126644055
• Molecular Formula: C31H36F3N5O2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.28
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cccnc4N)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H36F3N5O2/c1-38-14-16-39(17-15-38)19-24-12-11-23(18-26(24)31(32,33)34)22-9-7-21(8-10-22)20-41-28-6-2-5-27(28)37-30(40)25-4-3-13-36-29(25)35/h3-4,7-13,18,27-28H,2,5-6,14-17,19-20H2,1H3,(H2,35,36)(H,37,40)/t27-,28-/m0/s1
• InChIKey: CVDLIOAZMZFCMK-NSOVKSMOSA-N
• XLogP: 4.96
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644055) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cccnc4N)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The InChIKey is CVDLIOAZMZFCMK-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-38-14-16-39(17-15-38)19-24-12-11-23(18-26(24)31(32,33)34)22-9-7-21(8-10-22)20-41-28-6-2-5-27(28)37-30(40)25-4-3-13-36-29(25)35/h3-4,7-13,18,27-28H,2,5-6,14-17,19-20H2,1H3,(H2,35,36)(H,37,40)/t27-,28-/m0/s1.

What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 567.66 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).