N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide

C29H31F3N8O2 — CID 45256271

IUPACN-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(OC)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C29H31F3N8O2/c1-5-38-6-8-39(9-7-38)26-13-22(12-24(18(26)2)29(30,31)32)35-28(41)21-11-27(19(3)34-15-21)40-17-25(36-37-40)20-10-23(42-4)16-33-14-20/h10-17H,5-9H2,1-4H3,(H,35,41)
InChIKeyFOSBHYOCJJCYLQ-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.76
Rot. Bonds7

About N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide

N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 45256271) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
PubChem CID45256271
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(OC)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C29H31F3N8O2/c1-5-38-6-8-39(9-7-38)26-13-22(12-24(18(26)2)29(30,31)32)35-28(41)21-11-27(19(3)34-15-21)40-17-25(36-37-40)20-10-23(42-4)16-33-14-20/h10-17H,5-9H2,1-4H3,(H,35,41)
InChIKeyFOSBHYOCJJCYLQ-UHFFFAOYSA-N
XLogP4.76
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 45256271) is N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide is CCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(OC)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is FOSBHYOCJJCYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-5-38-6-8-39(9-7-38)26-13-22(12-24(18(26)2)29(30,31)32)35-28(41)21-11-27(19(3)34-15-21)40-17-25(36-37-40)20-10-23(42-4)16-33-14-20/h10-17H,5-9H2,1-4H3,(H,35,41).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45256271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).