N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

C31H28ClF2N7O4 — CID 155114195

IUPACN-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(Cc1cc(-c2cc(C(C)(F)F)c(=O)n(C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C31H28ClF2N7O4/c1-17-23(15-45-39-17)28(42)37-26(29(43)36-22-8-5-18(6-9-22)27-38-35-16-41(27)4)13-20-11-19(7-10-25(20)32)21-12-24(31(2,33)34)30(44)40(3)14-21/h5-12,14-16,26H,13H2,1-4H3,(H,36,43)(H,37,42)
InChIKeyWZIBBSWPAFJREI-UHFFFAOYSA-N
MW636.06 g/mol
LogP4.89
Rot. Bonds9

About N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 155114195) has the molecular formula C31H28ClF2N7O4 and a molecular weight of 636.06 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID155114195
Molecular FormulaC31H28ClF2N7O4
Molecular Weight636.06 g/mol
Exact Mass635.19
IUPAC NameN-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(Cc1cc(-c2cc(C(C)(F)F)c(=O)n(C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C31H28ClF2N7O4/c1-17-23(15-45-39-17)28(42)37-26(29(43)36-22-8-5-18(6-9-22)27-38-35-16-41(27)4)13-20-11-19(7-10-25(20)32)21-12-24(31(2,33)34)30(44)40(3)14-21/h5-12,14-16,26H,13H2,1-4H3,(H,36,43)(H,37,42)
InChIKeyWZIBBSWPAFJREI-UHFFFAOYSA-N
XLogP4.89
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.06
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (CID 155114195) is N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(Cc1cc(-c2cc(C(C)(F)F)c(=O)n(C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1.
What is the InChIKey of N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is WZIBBSWPAFJREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N7O4/c1-17-23(15-45-39-17)28(42)37-26(29(43)36-22-8-5-18(6-9-22)27-38-35-16-41(27)4)13-20-11-19(7-10-25(20)32)21-12-24(31(2,33)34)30(44)40(3)14-21/h5-12,14-16,26H,13H2,1-4H3,(H,36,43)(H,37,42).
What are the key properties of N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 636.06 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-[5-(1,1-difluoroethyl)-1-methyl-6-oxo-3-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 155114195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).