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

C33H40F3N5O2 — CID 138577193

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cccnc4N)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C33H40F3N5O2/c1-32(2,41-18-16-40(3)17-19-41)25-13-11-22(12-14-25)23-9-10-24(27(20-23)33(34,35)36)21-43-29-8-4-7-28(29)39-31(42)26-6-5-15-38-30(26)37/h5-6,9-15,20,28-29H,4,7-8,16-19,21H2,1-3H3,(H2,37,38)(H,39,42)/t28-,29-/m0/s1
InChIKeyZEVZJKAMXFYUNV-VMPREFPWSA-N
MW595.71 g/mol
LogP5.70
Rot. Bonds8

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

2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 138577193) has the molecular formula C33H40F3N5O2 and a molecular weight of 595.71 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID138577193
Molecular FormulaC33H40F3N5O2
Molecular Weight595.71 g/mol
Exact Mass595.31
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cccnc4N)c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C33H40F3N5O2/c1-32(2,41-18-16-40(3)17-19-41)25-13-11-22(12-14-25)23-9-10-24(27(20-23)33(34,35)36)21-43-29-8-4-7-28(29)39-31(42)26-6-5-15-38-30(26)37/h5-6,9-15,20,28-29H,4,7-8,16-19,21H2,1-3H3,(H2,37,38)(H,39,42)/t28-,29-/m0/s1
InChIKeyZEVZJKAMXFYUNV-VMPREFPWSA-N
XLogP5.70
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 138577193) is 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(C(C)(C)c2ccc(-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-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is ZEVZJKAMXFYUNV-VMPREFPWSA-N. The full InChI is InChI=1S/C33H40F3N5O2/c1-32(2,41-18-16-40(3)17-19-41)25-13-11-22(12-14-25)23-9-10-24(27(20-23)33(34,35)36)21-43-29-8-4-7-28(29)39-31(42)26-6-5-15-38-30(26)37/h5-6,9-15,20,28-29H,4,7-8,16-19,21H2,1-3H3,(H2,37,38)(H,39,42)/t28-,29-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 595.71 g/mol, XLogP of 5.70, 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-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 138577193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).