N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

C33H32F3N5O4 — CID 67072415

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-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)c1ccc(-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C33H32F3N5O4/c1-32(2,3)28(39-29(42)26-14-19-8-4-6-10-24(19)38-26)31(44)41-18-21-15-22(41)17-40(21)30(43)25-13-12-20(16-37-25)23-9-5-7-11-27(23)45-33(34,35)36/h4-14,16,21-22,28,38H,15,17-18H2,1-3H3,(H,39,42)/t21-,22-,28+/m0/s1
InChIKeyFKCITWPKFQDJNO-RXYILKCJSA-N
MW619.64 g/mol
LogP5.40
Rot. Bonds6

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

N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072415) has the molecular formula C33H32F3N5O4 and a molecular weight of 619.64 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072415
Molecular FormulaC33H32F3N5O4
Molecular Weight619.64 g/mol
Exact Mass619.24
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-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)c1ccc(-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C33H32F3N5O4/c1-32(2,3)28(39-29(42)26-14-19-8-4-6-10-24(19)38-26)31(44)41-18-21-15-22(41)17-40(21)30(43)25-13-12-20(16-37-25)23-9-5-7-11-27(23)45-33(34,35)36/h4-14,16,21-22,28,38H,15,17-18H2,1-3H3,(H,39,42)/t21-,22-,28+/m0/s1
InChIKeyFKCITWPKFQDJNO-RXYILKCJSA-N
XLogP5.40
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 67072415) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-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)c1ccc(-c2ccccc2OC(F)(F)F)cn1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is FKCITWPKFQDJNO-RXYILKCJSA-N. The full InChI is InChI=1S/C33H32F3N5O4/c1-32(2,3)28(39-29(42)26-14-19-8-4-6-10-24(19)38-26)31(44)41-18-21-15-22(41)17-40(21)30(43)25-13-12-20(16-37-25)23-9-5-7-11-27(23)45-33(34,35)36/h4-14,16,21-22,28,38H,15,17-18H2,1-3H3,(H,39,42)/t21-,22-,28+/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 619.64 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[2-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67072415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).