N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-pyridinyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

C32H32ClN7O4 — CID 155101218

IUPACN-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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)N[C@@H](Cc1cc(-c2ccnc(C(O)C(C)C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C32H32ClN7O4/c1-18(2)29(41)27-14-22(11-12-34-27)21-7-10-26(33)23(13-21)15-28(37-31(42)25-16-44-39-19(25)3)32(43)36-24-8-5-20(6-9-24)30-38-35-17-40(30)4/h5-14,16-18,28-29,41H,15H2,1-4H3,(H,36,43)(H,37,42)/t28-,29?/m0/s1
InChIKeyOIJTUSRUHPQVEE-XLTVJXRZSA-N
MW614.11 g/mol
LogP5.16
Rot. Bonds10

About N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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 155101218) has the molecular formula C32H32ClN7O4 and a molecular weight of 614.11 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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 CID155101218
Molecular FormulaC32H32ClN7O4
Molecular Weight614.11 g/mol
Exact Mass613.22
IUPAC NameN-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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)N[C@@H](Cc1cc(-c2ccnc(C(O)C(C)C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C32H32ClN7O4/c1-18(2)29(41)27-14-22(11-12-34-27)21-7-10-26(33)23(13-21)15-28(37-31(42)25-16-44-39-19(25)3)32(43)36-24-8-5-20(6-9-24)30-38-35-17-40(30)4/h5-14,16-18,28-29,41H,15H2,1-4H3,(H,36,43)(H,37,42)/t28-,29?/m0/s1
InChIKeyOIJTUSRUHPQVEE-XLTVJXRZSA-N
XLogP5.16
TPSA148.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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 155101218) is N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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)N[C@@H](Cc1cc(-c2ccnc(C(O)C(C)C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1.
What is the InChIKey of N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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 OIJTUSRUHPQVEE-XLTVJXRZSA-N. The full InChI is InChI=1S/C32H32ClN7O4/c1-18(2)29(41)27-14-22(11-12-34-27)21-7-10-26(33)23(13-21)15-28(37-31(42)25-16-44-39-19(25)3)32(43)36-24-8-5-20(6-9-24)30-38-35-17-40(30)4/h5-14,16-18,28-29,41H,15H2,1-4H3,(H,36,43)(H,37,42)/t28-,29?/m0/s1.
What are the key properties of N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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 614.11 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2-methylpropyl)-4-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 155101218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).