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

C33H31ClN6O4 — CID 155101185

IUPACN-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(Cc1cc(-c2ccnc(C(O)C3CC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2cncn2C)cc1
InChIInChI=1S/C33H31ClN6O4/c1-19-26(17-44-39-19)32(42)38-29(33(43)37-25-8-5-20(6-9-25)30-16-35-18-40(30)2)15-24-13-22(7-10-27(24)34)23-11-12-36-28(14-23)31(41)21-3-4-21/h5-14,16-18,21,29,31,41H,3-4,15H2,1-2H3,(H,37,43)(H,38,42)
InChIKeyJIZLXRHCLLDVMB-UHFFFAOYSA-N
MW611.10 g/mol
LogP5.52
Rot. Bonds10

About N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide

N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 155101185) has the molecular formula C33H31ClN6O4 and a molecular weight of 611.10 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID155101185
Molecular FormulaC33H31ClN6O4
Molecular Weight611.10 g/mol
Exact Mass610.21
IUPAC NameN-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(Cc1cc(-c2ccnc(C(O)C3CC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2cncn2C)cc1
InChIInChI=1S/C33H31ClN6O4/c1-19-26(17-44-39-19)32(42)38-29(33(43)37-25-8-5-20(6-9-25)30-16-35-18-40(30)2)15-24-13-22(7-10-27(24)34)23-11-12-36-28(14-23)31(41)21-3-4-21/h5-14,16-18,21,29,31,41H,3-4,15H2,1-2H3,(H,37,43)(H,38,42)
InChIKeyJIZLXRHCLLDVMB-UHFFFAOYSA-N
XLogP5.52
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-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-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide (CID 155101185) is N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(Cc1cc(-c2ccnc(C(O)C3CC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2cncn2C)cc1.
What is the InChIKey of N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is JIZLXRHCLLDVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O4/c1-19-26(17-44-39-19)32(42)38-29(33(43)37-25-8-5-20(6-9-25)30-16-35-18-40(30)2)15-24-13-22(7-10-27(24)34)23-11-12-36-28(14-23)31(41)21-3-4-21/h5-14,16-18,21,29,31,41H,3-4,15H2,1-2H3,(H,37,43)(H,38,42).
What are the key properties of N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 611.10 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 155101185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).