6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C32H31ClFN5O3 — CID 67215361

IUPAC6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-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)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2F)cn1
InChIInChI=1S/C32H31ClFN5O3/c1-32(2,3)28(37-29(40)27-12-18-8-10-20(33)13-26(18)36-27)31(42)39-17-21-14-22(39)16-38(21)30(41)25-11-9-19(15-35-25)23-6-4-5-7-24(23)34/h4-13,15,21-22,28,36H,14,16-17H2,1-3H3,(H,37,40)/t21-,22-,28+/m0/s1
InChIKeyOZPXFFPXGQXXSO-RXYILKCJSA-N
MW588.08 g/mol
LogP5.29
Rot. Bonds5

About 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67215361) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67215361
Molecular FormulaC32H31ClFN5O3
Molecular Weight588.08 g/mol
Exact Mass587.21
IUPAC Name6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-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)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2F)cn1
InChIInChI=1S/C32H31ClFN5O3/c1-32(2,3)28(37-29(40)27-12-18-8-10-20(33)13-26(18)36-27)31(42)39-17-21-14-22(39)16-38(21)30(41)25-11-9-19(15-35-25)23-6-4-5-7-24(23)34/h4-13,15,21-22,28,36H,14,16-17H2,1-3H3,(H,37,40)/t21-,22-,28+/m0/s1
InChIKeyOZPXFFPXGQXXSO-RXYILKCJSA-N
XLogP5.29
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-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 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67215361) is 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-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 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-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)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2F)cn1.
What is the InChIKey of 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is OZPXFFPXGQXXSO-RXYILKCJSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c1-32(2,3)28(37-29(40)27-12-18-8-10-20(33)13-26(18)36-27)31(42)39-17-21-14-22(39)16-38(21)30(41)25-11-9-19(15-35-25)23-6-4-5-7-24(23)34/h4-13,15,21-22,28,36H,14,16-17H2,1-3H3,(H,37,40)/t21-,22-,28+/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-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 588.08 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-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 67215361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).