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

C33H32F3N5O4 — CID 67072485

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[3-(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(-c2cccc(OC(F)(F)F)c2)cn1
InChIInChI=1S/C33H32F3N5O4/c1-32(2,3)28(39-29(42)27-14-20-7-4-5-10-25(20)38-27)31(44)41-18-22-15-23(41)17-40(22)30(43)26-12-11-21(16-37-26)19-8-6-9-24(13-19)45-33(34,35)36/h4-14,16,22-23,28,38H,15,17-18H2,1-3H3,(H,39,42)/t22-,23-,28+/m0/s1
InChIKeyQISQUVOLSSIGEH-UXWDXCIHSA-N
MW619.64 g/mol
LogP5.40
Rot. Bonds6

About N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[3-(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-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072485) 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-[3-(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-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072485
Molecular FormulaC33H32F3N5O4
Molecular Weight619.64 g/mol
Exact Mass619.24
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[3-(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(-c2cccc(OC(F)(F)F)c2)cn1
InChIInChI=1S/C33H32F3N5O4/c1-32(2,3)28(39-29(42)27-14-20-7-4-5-10-25(20)38-27)31(44)41-18-22-15-23(41)17-40(22)30(43)26-12-11-21(16-37-26)19-8-6-9-24(13-19)45-33(34,35)36/h4-14,16,22-23,28,38H,15,17-18H2,1-3H3,(H,39,42)/t22-,23-,28+/m0/s1
InChIKeyQISQUVOLSSIGEH-UXWDXCIHSA-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-[3-(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-[3-(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-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 67072485) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[3-(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-[3-(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-[3-(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(-c2cccc(OC(F)(F)F)c2)cn1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is QISQUVOLSSIGEH-UXWDXCIHSA-N. The full InChI is InChI=1S/C33H32F3N5O4/c1-32(2,3)28(39-29(42)27-14-20-7-4-5-10-25(20)38-27)31(44)41-18-22-15-23(41)17-40(22)30(43)26-12-11-21(16-37-26)19-8-6-9-24(13-19)45-33(34,35)36/h4-14,16,22-23,28,38H,15,17-18H2,1-3H3,(H,39,42)/t22-,23-,28+/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-[5-[3-(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-[3-(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-[3-(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 67072485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).