N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C29H35F2N5O3S — CID 126603747

IUPACN-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(CO)CCCC(C)(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21
InChIInChI=1S/C29H35F2N5O3S/c1-28(2,18-37)13-7-14-29(3,17-32)26(39)35-15-6-8-19(35)16-36-21-10-5-4-9-20(21)33-27(36)34-25(38)23-12-11-22(40-23)24(30)31/h4-5,9-12,19,24,37H,6-8,13-16,18H2,1-3H3,(H,33,34,38)/t19-,29?/m1/s1
InChIKeyBNUXJZKHFQAISZ-COBFLCELSA-N
MW571.69 g/mol
LogP6.00
Rot. Bonds11

About N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 126603747) has the molecular formula C29H35F2N5O3S and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID126603747
Molecular FormulaC29H35F2N5O3S
Molecular Weight571.69 g/mol
Exact Mass571.24
IUPAC NameN-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(CO)CCCC(C)(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21
InChIInChI=1S/C29H35F2N5O3S/c1-28(2,18-37)13-7-14-29(3,17-32)26(39)35-15-6-8-19(35)16-36-21-10-5-4-9-20(21)33-27(36)34-25(38)23-12-11-22(40-23)24(30)31/h4-5,9-12,19,24,37H,6-8,13-16,18H2,1-3H3,(H,33,34,38)/t19-,29?/m1/s1
InChIKeyBNUXJZKHFQAISZ-COBFLCELSA-N
XLogP6.00
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 126603747) is N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(C)(CO)CCCC(C)(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21.
What is the InChIKey of N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is BNUXJZKHFQAISZ-COBFLCELSA-N. The full InChI is InChI=1S/C29H35F2N5O3S/c1-28(2,18-37)13-7-14-29(3,17-32)26(39)35-15-6-8-19(35)16-36-21-10-5-4-9-20(21)33-27(36)34-25(38)23-12-11-22(40-23)24(30)31/h4-5,9-12,19,24,37H,6-8,13-16,18H2,1-3H3,(H,33,34,38)/t19-,29?/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 126603747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).