N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

C33H29ClFN7O4 — CID 155101590

IUPACN-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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(-c2cccc(C(=O)N3CC(F)C3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C33H29ClFN7O4/c1-19-27(17-46-40-19)31(43)38-29(32(44)37-26-9-6-20(7-10-26)30-39-36-18-41(30)2)14-24-13-22(8-11-28(24)34)21-4-3-5-23(12-21)33(45)42-15-25(35)16-42/h3-13,17-18,25,29H,14-16H2,1-2H3,(H,37,44)(H,38,43)
InChIKeyPIGZHEOBXVIWJU-UHFFFAOYSA-N
MW642.09 g/mol
LogP4.87
Rot. Bonds9

About N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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 155101590) has the molecular formula C33H29ClFN7O4 and a molecular weight of 642.09 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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-[3-(3-fluoroazetidine-1-carbonyl)phenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID155101590
Molecular FormulaC33H29ClFN7O4
Molecular Weight642.09 g/mol
Exact Mass641.20
IUPAC NameN-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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(-c2cccc(C(=O)N3CC(F)C3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C33H29ClFN7O4/c1-19-27(17-46-40-19)31(43)38-29(32(44)37-26-9-6-20(7-10-26)30-39-36-18-41(30)2)14-24-13-22(8-11-28(24)34)21-4-3-5-23(12-21)33(45)42-15-25(35)16-42/h3-13,17-18,25,29H,14-16H2,1-2H3,(H,37,44)(H,38,43)
InChIKeyPIGZHEOBXVIWJU-UHFFFAOYSA-N
XLogP4.87
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.09
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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-[3-(3-fluoroazetidine-1-carbonyl)phenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (CID 155101590) is N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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(-c2cccc(C(=O)N3CC(F)C3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1.
What is the InChIKey of N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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 PIGZHEOBXVIWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN7O4/c1-19-27(17-46-40-19)31(43)38-29(32(44)37-26-9-6-20(7-10-26)30-39-36-18-41(30)2)14-24-13-22(8-11-28(24)34)21-4-3-5-23(12-21)33(45)42-15-25(35)16-42/h3-13,17-18,25,29H,14-16H2,1-2H3,(H,37,44)(H,38,43).
What are the key properties of N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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 642.09 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-[3-(3-fluoroazetidine-1-carbonyl)phenyl]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 155101590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).