N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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

C33H34ClN7O4 — CID 155690801

IUPACN-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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)C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C33H34ClN7O4/c1-19-25(17-45-40-19)31(43)38-28(32(44)37-24-9-6-20(7-10-24)30-39-36-18-41(30)5)16-23-14-21(8-11-26(23)34)22-12-13-35-27(15-22)29(42)33(2,3)4/h6-15,17-18,28-29,42H,16H2,1-5H3,(H,37,44)(H,38,43)/t28-,29?/m0/s1
InChIKeyYXDIJWVBTBAHNP-XLTVJXRZSA-N
MW628.13 g/mol
LogP5.55
Rot. Bonds9

About N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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 155690801) has the molecular formula C33H34ClN7O4 and a molecular weight of 628.13 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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 CID155690801
Molecular FormulaC33H34ClN7O4
Molecular Weight628.13 g/mol
Exact Mass627.24
IUPAC NameN-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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)C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C33H34ClN7O4/c1-19-25(17-45-40-19)31(43)38-28(32(44)37-24-9-6-20(7-10-24)30-39-36-18-41(30)5)16-23-14-21(8-11-26(23)34)22-12-13-35-27(15-22)29(42)33(2,3)4/h6-15,17-18,28-29,42H,16H2,1-5H3,(H,37,44)(H,38,43)/t28-,29?/m0/s1
InChIKeyYXDIJWVBTBAHNP-XLTVJXRZSA-N
XLogP5.55
TPSA148.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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 155690801) is N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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)C)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1.
What is the InChIKey of N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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 YXDIJWVBTBAHNP-XLTVJXRZSA-N. The full InChI is InChI=1S/C33H34ClN7O4/c1-19-25(17-45-40-19)31(43)38-28(32(44)37-24-9-6-20(7-10-24)30-39-36-18-41(30)5)16-23-14-21(8-11-26(23)34)22-12-13-35-27(15-22)29(42)33(2,3)4/h6-15,17-18,28-29,42H,16H2,1-5H3,(H,37,44)(H,38,43)/t28-,29?/m0/s1.
What are the key properties of N-[(2S)-3-[2-chloro-5-[2-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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 628.13 g/mol, XLogP of 5.55, 9 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-2,2-dimethylpropyl)-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 155690801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).