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

C31H36F3N5O2 — CID 126644281

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cccnc4N)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C31H36F3N5O2/c1-38-14-16-39(17-15-38)19-21-7-9-22(10-8-21)23-11-12-24(26(18-23)31(32,33)34)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
InChIKeyFWILABWFWCXXHH-NSOVKSMOSA-N
MW567.66 g/mol
LogP4.96
Rot. Bonds8

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644281) 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]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644281
Molecular FormulaC31H36F3N5O2
Molecular Weight567.66 g/mol
Exact Mass567.28
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cccnc4N)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C31H36F3N5O2/c1-38-14-16-39(17-15-38)19-21-7-9-22(10-8-21)23-11-12-24(26(18-23)31(32,33)34)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
InChIKeyFWILABWFWCXXHH-NSOVKSMOSA-N
XLogP4.96
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644281) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)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]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cccnc4N)c(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is FWILABWFWCXXHH-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-38-14-16-39(17-15-38)19-21-7-9-22(10-8-21)23-11-12-24(26(18-23)31(32,33)34)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]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)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]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).