N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide

C32H38N8O3S — CID 140855710

IUPACN-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide
SMILESCC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-n3cccn3)s2)nc2cc(CNCC(C)(C)O)ccc21
InChIInChI=1S/C32H38N8O3S/c1-21(2)15-23(17-33)30(42)38-13-5-7-24(38)19-39-26-9-8-22(18-34-20-32(3,4)43)16-25(26)36-31(39)37-29(41)27-10-11-28(44-27)40-14-6-12-35-40/h6,8-12,14-16,21,24,34,43H,5,7,13,18-20H2,1-4H3,(H,36,37,41)/t24-/m1/s1
InChIKeyXWCDQGVKGZZUGX-XMMPIXPASA-N
MW614.78 g/mol
LogP4.49
Rot. Bonds11

About N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide

N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide (PubChem CID 140855710) has the molecular formula C32H38N8O3S and a molecular weight of 614.78 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide
PubChem CID140855710
Molecular FormulaC32H38N8O3S
Molecular Weight614.78 g/mol
Exact Mass614.28
IUPAC NameN-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide
SMILESCC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-n3cccn3)s2)nc2cc(CNCC(C)(C)O)ccc21
InChIInChI=1S/C32H38N8O3S/c1-21(2)15-23(17-33)30(42)38-13-5-7-24(38)19-39-26-9-8-22(18-34-20-32(3,4)43)16-25(26)36-31(39)37-29(41)27-10-11-28(44-27)40-14-6-12-35-40/h6,8-12,14-16,21,24,34,43H,5,7,13,18-20H2,1-4H3,(H,36,37,41)/t24-/m1/s1
InChIKeyXWCDQGVKGZZUGX-XMMPIXPASA-N
XLogP4.49
TPSA141.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide (CID 140855710) is N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide is CC(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-n3cccn3)s2)nc2cc(CNCC(C)(C)O)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide?
The InChIKey is XWCDQGVKGZZUGX-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38N8O3S/c1-21(2)15-23(17-33)30(42)38-13-5-7-24(38)19-39-26-9-8-22(18-34-20-32(3,4)43)16-25(26)36-31(39)37-29(41)27-10-11-28(44-27)40-14-6-12-35-40/h6,8-12,14-16,21,24,34,43H,5,7,13,18-20H2,1-4H3,(H,36,37,41)/t24-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide?
N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide has a molecular weight of 614.78 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzimidazol-2-yl]-5-pyrazol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 140855710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).