N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide

C41H45F4N5O2 — CID 130457501

IUPACN-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC1(C(NC(=O)C2CCC(F)(F)CC2)c2cc3ccc(C#Cc4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C6(C)CC6)[nH]c5c4)cc3[nH]2)CC1
InChIInChI=1S/C41H45F4N5O2/c1-38(17-18-38)33(49-36(51)26-9-13-40(42,43)14-10-26)32-23-28-7-5-24(21-30(28)46-32)3-4-25-6-8-29-31(22-25)48-35(47-29)34(39(2)19-20-39)50-37(52)27-11-15-41(44,45)16-12-27/h5-8,21-23,26-27,33-34,46H,9-20H2,1-2H3,(H,47,48)(H,49,51)(H,50,52)/t33?,34-/m1/s1
InChIKeySVQVOCRHLIIIOR-MUADHRSZSA-N
MW715.84 g/mol
LogP9.01
Rot. Bonds8

About N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide

N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 130457501) has the molecular formula C41H45F4N5O2 and a molecular weight of 715.84 g/mol. Its IUPAC name is N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID130457501
Molecular FormulaC41H45F4N5O2
Molecular Weight715.84 g/mol
Exact Mass715.35
IUPAC NameN-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC1(C(NC(=O)C2CCC(F)(F)CC2)c2cc3ccc(C#Cc4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C6(C)CC6)[nH]c5c4)cc3[nH]2)CC1
InChIInChI=1S/C41H45F4N5O2/c1-38(17-18-38)33(49-36(51)26-9-13-40(42,43)14-10-26)32-23-28-7-5-24(21-30(28)46-32)3-4-25-6-8-29-31(22-25)48-35(47-29)34(39(2)19-20-39)50-37(52)27-11-15-41(44,45)16-12-27/h5-8,21-23,26-27,33-34,46H,9-20H2,1-2H3,(H,47,48)(H,49,51)(H,50,52)/t33?,34-/m1/s1
InChIKeySVQVOCRHLIIIOR-MUADHRSZSA-N
XLogP9.01
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide (CID 130457501) is N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide is CC1(C(NC(=O)C2CCC(F)(F)CC2)c2cc3ccc(C#Cc4ccc5nc([C@@H](NC(=O)C6CCC(F)(F)CC6)C6(C)CC6)[nH]c5c4)cc3[nH]2)CC1.
What is the InChIKey of N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is SVQVOCRHLIIIOR-MUADHRSZSA-N. The full InChI is InChI=1S/C41H45F4N5O2/c1-38(17-18-38)33(49-36(51)26-9-13-40(42,43)14-10-26)32-23-28-7-5-24(21-30(28)46-32)3-4-25-6-8-29-31(22-25)48-35(47-29)34(39(2)19-20-39)50-37(52)27-11-15-41(44,45)16-12-27/h5-8,21-23,26-27,33-34,46H,9-20H2,1-2H3,(H,47,48)(H,49,51)(H,50,52)/t33?,34-/m1/s1.
What are the key properties of N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 715.84 g/mol, XLogP of 9.01, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-[2-[(S)-[(4,4-difluorocyclohexanecarbonyl)amino]-(1-methylcyclopropyl)methyl]-3H-benzimidazol-5-yl]ethynyl]-1H-indol-2-yl]-(1-methylcyclopropyl)methyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 130457501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).