N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide

C29H29F3N6O4 — CID 67072427

IUPACN-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29F3N6O4/c1-28(2,3)23(36-25(39)22-11-15-10-18(42-29(30,31)32)8-9-19(15)33-22)26(40)37-13-17-12-16(37)14-38(17)27(41)24-34-20-6-4-5-7-21(20)35-24/h4-11,16-17,23,33H,12-14H2,1-3H3,(H,34,35)(H,36,39)/t16-,17-,23+/m0/s1
InChIKeyUWOZJBUBWRHNIY-HKARXFIJSA-N
MW582.58 g/mol
LogP4.21
Rot. Bonds5

About N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 67072427) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID67072427
Molecular FormulaC29H29F3N6O4
Molecular Weight582.58 g/mol
Exact Mass582.22
IUPAC NameN-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29F3N6O4/c1-28(2,3)23(36-25(39)22-11-15-10-18(42-29(30,31)32)8-9-19(15)33-22)26(40)37-13-17-12-16(37)14-38(17)27(41)24-34-20-6-4-5-7-21(20)35-24/h4-11,16-17,23,33H,12-14H2,1-3H3,(H,34,35)(H,36,39)/t16-,17-,23+/m0/s1
InChIKeyUWOZJBUBWRHNIY-HKARXFIJSA-N
XLogP4.21
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 67072427) is N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is UWOZJBUBWRHNIY-HKARXFIJSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-28(2,3)23(36-25(39)22-11-15-10-18(42-29(30,31)32)8-9-19(15)33-22)26(40)37-13-17-12-16(37)14-38(17)27(41)24-34-20-6-4-5-7-21(20)35-24/h4-11,16-17,23,33H,12-14H2,1-3H3,(H,34,35)(H,36,39)/t16-,17-,23+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 67072427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).