N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C57H62ClF3N8O7 — CID 134247244

IUPACN-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc(C(F)(F)F)ccc1Cl.COc1cc(C)ccc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)(C)C
InChIInChI=1S/C29H34N4O4.C28H28ClF3N4O3/c1-17-10-11-21(24(12-17)37-5)27(35)32-15-20-14-19(32)16-33(20)28(36)25(29(2,3)4)31-26(34)23-13-18-8-6-7-9-22(18)30-23;1-27(2,3)23(34-24(37)22-10-15-6-4-5-7-21(15)33-22)26(39)36-14-17-12-18(36)13-35(17)25(38)19-11-16(28(30,31)32)8-9-20(19)29/h6-13,19-20,25,30H,14-16H2,1-5H3,(H,31,34);4-11,17-18,23,33H,12-14H2,1-3H3,(H,34,37)/t19-,20-,25+;17-,18-,23+/m00/s1
InChIKeyLLVRSZPJZIWIRP-QZDOGLBHSA-N
MW1063.62 g/mol
LogP8.87
Rot. Bonds9

About N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134247244) has the molecular formula C57H62ClF3N8O7 and a molecular weight of 1063.62 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID134247244
Molecular FormulaC57H62ClF3N8O7
Molecular Weight1063.62 g/mol
Exact Mass1062.44
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc(C(F)(F)F)ccc1Cl.COc1cc(C)ccc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)(C)C
InChIInChI=1S/C29H34N4O4.C28H28ClF3N4O3/c1-17-10-11-21(24(12-17)37-5)27(35)32-15-20-14-19(32)16-33(20)28(36)25(29(2,3)4)31-26(34)23-13-18-8-6-7-9-22(18)30-23;1-27(2,3)23(34-24(37)22-10-15-6-4-5-7-21(15)33-22)26(39)36-14-17-12-18(36)13-35(17)25(38)19-11-16(28(30,31)32)8-9-20(19)29/h6-13,19-20,25,30H,14-16H2,1-5H3,(H,31,34);4-11,17-18,23,33H,12-14H2,1-3H3,(H,34,37)/t19-,20-,25+;17-,18-,23+/m00/s1
InChIKeyLLVRSZPJZIWIRP-QZDOGLBHSA-N
XLogP8.87
TPSA180.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.62
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-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-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 134247244) is N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc(C(F)(F)F)ccc1Cl.COc1cc(C)ccc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is LLVRSZPJZIWIRP-QZDOGLBHSA-N. The full InChI is InChI=1S/C29H34N4O4.C28H28ClF3N4O3/c1-17-10-11-21(24(12-17)37-5)27(35)32-15-20-14-19(32)16-33(20)28(36)25(29(2,3)4)31-26(34)23-13-18-8-6-7-9-22(18)30-23;1-27(2,3)23(34-24(37)22-10-15-6-4-5-7-21(15)33-22)26(39)36-14-17-12-18(36)13-35(17)25(38)19-11-16(28(30,31)32)8-9-20(19)29/h6-13,19-20,25,30H,14-16H2,1-5H3,(H,31,34);4-11,17-18,23,33H,12-14H2,1-3H3,(H,34,37)/t19-,20-,25+;17-,18-,23+/m00/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 1063.62 g/mol, XLogP of 8.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[2-chloro-5-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(2-methoxy-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134247244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).