N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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

C32H30ClN7O4 — CID 155101226

IUPACN-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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)NC(Cc1cc(-c2ccnc(C(O)C3CC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C32H30ClN7O4/c1-18-25(16-44-39-18)31(42)37-28(32(43)36-24-8-5-20(6-9-24)30-38-35-17-40(30)2)15-23-13-21(7-10-26(23)33)22-11-12-34-27(14-22)29(41)19-3-4-19/h5-14,16-17,19,28-29,41H,3-4,15H2,1-2H3,(H,36,43)(H,37,42)
InChIKeyPDYVXVOEDYVVHO-UHFFFAOYSA-N
MW612.09 g/mol
LogP4.92
Rot. Bonds10

About N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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 155101226) has the molecular formula C32H30ClN7O4 and a molecular weight of 612.09 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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 CID155101226
Molecular FormulaC32H30ClN7O4
Molecular Weight612.09 g/mol
Exact Mass611.20
IUPAC NameN-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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)NC(Cc1cc(-c2ccnc(C(O)C3CC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C32H30ClN7O4/c1-18-25(16-44-39-18)31(42)37-28(32(43)36-24-8-5-20(6-9-24)30-38-35-17-40(30)2)15-23-13-21(7-10-26(23)33)22-11-12-34-27(14-22)29(41)19-3-4-19/h5-14,16-17,19,28-29,41H,3-4,15H2,1-2H3,(H,36,43)(H,37,42)
InChIKeyPDYVXVOEDYVVHO-UHFFFAOYSA-N
XLogP4.92
TPSA148.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.09
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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 155101226) is N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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)NC(Cc1cc(-c2ccnc(C(O)C3CC3)c2)ccc1Cl)C(=O)Nc1ccc(-c2nncn2C)cc1.
What is the InChIKey of N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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 PDYVXVOEDYVVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN7O4/c1-18-25(16-44-39-18)31(42)37-28(32(43)36-24-8-5-20(6-9-24)30-38-35-17-40(30)2)15-23-13-21(7-10-26(23)33)22-11-12-34-27(14-22)29(41)19-3-4-19/h5-14,16-17,19,28-29,41H,3-4,15H2,1-2H3,(H,36,43)(H,37,42).
What are the key properties of N-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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-[3-[2-chloro-5-[2-[cyclopropyl(hydroxy)methyl]-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 612.09 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-(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 155101226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).