1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid

C48H59F4N9O7S2 — CID 158115430

IUPAC1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NCC4CC4)cn3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)O)cn3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H33F2N5O3S.C22H26F2N4O4S/c1-25(2,3)24-31-21-12-20(6-7-22(21)32(24)15-18-8-10-26(27,28)11-9-18)37(35,36)33-16-19(14-30-33)23(34)29-13-17-4-5-17;1-21(2,3)20-26-17-10-16(33(31,32)28-13-15(11-25-28)19(29)30)4-5-18(17)27(20)12-14-6-8-22(23,24)9-7-14/h6-7,12,14,16-18H,4-5,8-11,13,15H2,1-3H3,(H,29,34);4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,29,30)
InChIKeyFQYDGLNOFZZSOA-UHFFFAOYSA-N
MW1014.18 g/mol
LogP9.02
Rot. Bonds12

About 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid (PubChem CID 158115430) has the molecular formula C48H59F4N9O7S2 and a molecular weight of 1014.18 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
PubChem CID158115430
Molecular FormulaC48H59F4N9O7S2
Molecular Weight1014.18 g/mol
Exact Mass1013.39
IUPAC Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NCC4CC4)cn3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)O)cn3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H33F2N5O3S.C22H26F2N4O4S/c1-25(2,3)24-31-21-12-20(6-7-22(21)32(24)15-18-8-10-26(27,28)11-9-18)37(35,36)33-16-19(14-30-33)23(34)29-13-17-4-5-17;1-21(2,3)20-26-17-10-16(33(31,32)28-13-15(11-25-28)19(29)30)4-5-18(17)27(20)12-14-6-8-22(23,24)9-7-14/h6-7,12,14,16-18H,4-5,8-11,13,15H2,1-3H3,(H,29,34);4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,29,30)
InChIKeyFQYDGLNOFZZSOA-UHFFFAOYSA-N
XLogP9.02
TPSA205.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.18
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid (CID 158115430) is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid is CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)NCC4CC4)cn3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)O)cn3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
The InChIKey is FQYDGLNOFZZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3S.C22H26F2N4O4S/c1-25(2,3)24-31-21-12-20(6-7-22(21)32(24)15-18-8-10-26(27,28)11-9-18)37(35,36)33-16-19(14-30-33)23(34)29-13-17-4-5-17;1-21(2,3)20-26-17-10-16(33(31,32)28-13-15(11-25-28)19(29)30)4-5-18(17)27(20)12-14-6-8-22(23,24)9-7-14/h6-7,12,14,16-18H,4-5,8-11,13,15H2,1-3H3,(H,29,34);4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,29,30).
What are the key properties of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid has a molecular weight of 1014.18 g/mol, XLogP of 9.02, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid is sourced from PubChem (CID 158115430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).