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

C32H33FN6O3 — CID 67215272

IUPACN-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCc1nc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)ccc1F
InChIInChI=1S/C32H33FN6O3/c1-18-23(33)10-12-25(35-18)20-9-11-26(34-15-20)30(41)38-16-22-14-21(38)17-39(22)31(42)28(32(2,3)4)37-29(40)27-13-19-7-5-6-8-24(19)36-27/h5-13,15,21-22,28,36H,14,16-17H2,1-4H3,(H,37,40)/t21-,22-,28+/m0/s1
InChIKeyDIGBDGGVVGYZHD-RXYILKCJSA-N
MW568.65 g/mol
LogP4.34
Rot. Bonds5

About N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-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-[5-(5-fluoro-6-methyl-2-pyridinyl)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 67215272) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)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 NameN-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67215272
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCc1nc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)ccc1F
InChIInChI=1S/C32H33FN6O3/c1-18-23(33)10-12-25(35-18)20-9-11-26(34-15-20)30(41)38-16-22-14-21(38)17-39(22)31(42)28(32(2,3)4)37-29(40)27-13-19-7-5-6-8-24(19)36-27/h5-13,15,21-22,28,36H,14,16-17H2,1-4H3,(H,37,40)/t21-,22-,28+/m0/s1
InChIKeyDIGBDGGVVGYZHD-RXYILKCJSA-N
XLogP4.34
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)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 N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)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 N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67215272) is N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)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 N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)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 N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is Cc1nc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)ccc1F.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)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 DIGBDGGVVGYZHD-RXYILKCJSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-18-23(33)10-12-25(35-18)20-9-11-26(34-15-20)30(41)38-16-22-14-21(38)17-39(22)31(42)28(32(2,3)4)37-29(40)27-13-19-7-5-6-8-24(19)36-27/h5-13,15,21-22,28,36H,14,16-17H2,1-4H3,(H,37,40)/t21-,22-,28+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-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-[5-(5-fluoro-6-methyl-2-pyridinyl)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 568.65 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)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 67215272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).