5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide

C28H28ClF2N7O4 — CID 135206088

IUPAC5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide
SMILESCCCCC(C(=O)Nc1ccc(C(=O)NC)nc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C28H28ClF2N7O4/c1-4-5-6-23(28(41)34-17-8-9-20(33-13-17)27(40)32-2)37-15-24(42-3)19(12-25(37)39)18-11-16(29)7-10-22(18)38-14-21(26(30)31)35-36-38/h7-15,23,26H,4-6H2,1-3H3,(H,32,40)(H,34,41)
InChIKeyLATWNRFJRFBWAT-UHFFFAOYSA-N
MW600.03 g/mol
LogP4.82
Rot. Bonds11

About 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide

5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide (PubChem CID 135206088) has the molecular formula C28H28ClF2N7O4 and a molecular weight of 600.03 g/mol. Its IUPAC name is 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide
PubChem CID135206088
Molecular FormulaC28H28ClF2N7O4
Molecular Weight600.03 g/mol
Exact Mass599.19
IUPAC Name5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide
SMILESCCCCC(C(=O)Nc1ccc(C(=O)NC)nc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C28H28ClF2N7O4/c1-4-5-6-23(28(41)34-17-8-9-20(33-13-17)27(40)32-2)37-15-24(42-3)19(12-25(37)39)18-11-16(29)7-10-22(18)38-14-21(26(30)31)35-36-38/h7-15,23,26H,4-6H2,1-3H3,(H,32,40)(H,34,41)
InChIKeyLATWNRFJRFBWAT-UHFFFAOYSA-N
XLogP4.82
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.03
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide (CID 135206088) is 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide is CCCCC(C(=O)Nc1ccc(C(=O)NC)nc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide?
The InChIKey is LATWNRFJRFBWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O4/c1-4-5-6-23(28(41)34-17-8-9-20(33-13-17)27(40)32-2)37-15-24(42-3)19(12-25(37)39)18-11-16(29)7-10-22(18)38-14-21(26(30)31)35-36-38/h7-15,23,26H,4-6H2,1-3H3,(H,32,40)(H,34,41).
What are the key properties of 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide?
5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide has a molecular weight of 600.03 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 135206088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).