N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide

C31H28F3N7O — CID 119098942

IUPACN-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(NC(=O)c4ccc5cc[nH]c5c4)C3)nc2)c1
InChIInChI=1S/C31H28F3N7O/c1-19-13-26(39-28(14-19)40-27-16-23(9-11-36-27)31(32,33)34)22-6-7-29(37-17-22)41-12-2-3-24(18-41)38-30(42)21-5-4-20-8-10-35-25(20)15-21/h4-11,13-17,24,35H,2-3,12,18H2,1H3,(H,38,42)(H,36,39,40)
InChIKeyJDJSNADEXBOKOC-UHFFFAOYSA-N
MW571.61 g/mol
LogP6.49
Rot. Bonds6

About N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide

N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide (PubChem CID 119098942) has the molecular formula C31H28F3N7O and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide
PubChem CID119098942
Molecular FormulaC31H28F3N7O
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC NameN-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(NC(=O)c4ccc5cc[nH]c5c4)C3)nc2)c1
InChIInChI=1S/C31H28F3N7O/c1-19-13-26(39-28(14-19)40-27-16-23(9-11-36-27)31(32,33)34)22-6-7-29(37-17-22)41-12-2-3-24(18-41)38-30(42)21-5-4-20-8-10-35-25(20)15-21/h4-11,13-17,24,35H,2-3,12,18H2,1H3,(H,38,42)(H,36,39,40)
InChIKeyJDJSNADEXBOKOC-UHFFFAOYSA-N
XLogP6.49
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide?
The IUPAC name of N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide (CID 119098942) is N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide?
The canonical SMILES for N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(NC(=O)c4ccc5cc[nH]c5c4)C3)nc2)c1.
What is the InChIKey of N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide?
The InChIKey is JDJSNADEXBOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O/c1-19-13-26(39-28(14-19)40-27-16-23(9-11-36-27)31(32,33)34)22-6-7-29(37-17-22)41-12-2-3-24(18-41)38-30(42)21-5-4-20-8-10-35-25(20)15-21/h4-11,13-17,24,35H,2-3,12,18H2,1H3,(H,38,42)(H,36,39,40).
What are the key properties of N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide?
N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide has a molecular weight of 571.61 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 119098942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).