2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C37H40F3N5O2 — CID 126644967

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C37H40F3N5O2/c1-44-17-19-45(20-18-44)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-47-34-4-2-3-33(34)43-36(46)32-21-30(22-42-35(32)41)29-13-15-31(16-14-29)37(38,39)40/h5-16,21-22,33-34H,2-4,17-20,23-24H2,1H3,(H2,41,42)(H,43,46)/t33-,34-/m0/s1
InChIKeyGECDPIJUZSAHIP-HEVIKAOCSA-N
MW643.75 g/mol
LogP6.63
Rot. Bonds9

About 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 126644967) has the molecular formula C37H40F3N5O2 and a molecular weight of 643.75 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID126644967
Molecular FormulaC37H40F3N5O2
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C37H40F3N5O2/c1-44-17-19-45(20-18-44)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-47-34-4-2-3-33(34)43-36(46)32-21-30(22-42-35(32)41)29-13-15-31(16-14-29)37(38,39)40/h5-16,21-22,33-34H,2-4,17-20,23-24H2,1H3,(H2,41,42)(H,43,46)/t33-,34-/m0/s1
InChIKeyGECDPIJUZSAHIP-HEVIKAOCSA-N
XLogP6.63
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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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]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 126644967) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is GECDPIJUZSAHIP-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H40F3N5O2/c1-44-17-19-45(20-18-44)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-47-34-4-2-3-33(34)43-36(46)32-21-30(22-42-35(32)41)29-13-15-31(16-14-29)37(38,39)40/h5-16,21-22,33-34H,2-4,17-20,23-24H2,1H3,(H2,41,42)(H,43,46)/t33-,34-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 643.75 g/mol, XLogP of 6.63, 9 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]phenyl]methoxy]cyclopentyl]-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).