N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C27H31F3N6O2 — CID 170948562

IUPACN-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCn1cnnc1C(c1cccc(NC(=O)c2cc(CNCC3CC3)cn(CC(F)(F)F)c2=O)c1)C1CCC1
InChIInChI=1S/C27H31F3N6O2/c1-35-16-32-34-24(35)23(19-4-2-5-19)20-6-3-7-21(11-20)33-25(37)22-10-18(13-31-12-17-8-9-17)14-36(26(22)38)15-27(28,29)30/h3,6-7,10-11,14,16-17,19,23,31H,2,4-5,8-9,12-13,15H2,1H3,(H,33,37)
InChIKeyDYTVOAQUDQPCSH-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.22
Rot. Bonds10

About N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948562) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID170948562
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC NameN-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCn1cnnc1C(c1cccc(NC(=O)c2cc(CNCC3CC3)cn(CC(F)(F)F)c2=O)c1)C1CCC1
InChIInChI=1S/C27H31F3N6O2/c1-35-16-32-34-24(35)23(19-4-2-5-19)20-6-3-7-21(11-20)33-25(37)22-10-18(13-31-12-17-8-9-17)14-36(26(22)38)15-27(28,29)30/h3,6-7,10-11,14,16-17,19,23,31H,2,4-5,8-9,12-13,15H2,1H3,(H,33,37)
InChIKeyDYTVOAQUDQPCSH-UHFFFAOYSA-N
XLogP4.22
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948562) is N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is Cn1cnnc1C(c1cccc(NC(=O)c2cc(CNCC3CC3)cn(CC(F)(F)F)c2=O)c1)C1CCC1.
What is the InChIKey of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is DYTVOAQUDQPCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-35-16-32-34-24(35)23(19-4-2-5-19)20-6-3-7-21(11-20)33-25(37)22-10-18(13-31-12-17-8-9-17)14-36(26(22)38)15-27(28,29)30/h3,6-7,10-11,14,16-17,19,23,31H,2,4-5,8-9,12-13,15H2,1H3,(H,33,37).
What are the key properties of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(cyclopropylmethylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).