N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide

C40H39FN8O4 — CID 67072730

IUPACN-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;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(-c2ncccc2F)cn1.NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C31H31FN6O3.C9H8N2O/c1-31(2,3)27(36-28(39)25-13-18-7-4-5-9-23(18)35-25)30(41)38-17-20-14-21(38)16-37(20)29(40)24-11-10-19(15-34-24)26-22(32)8-6-12-33-26;10-9(12)8-5-6-3-1-2-4-7(6)11-8/h4-13,15,20-21,27,35H,14,16-17H2,1-3H3,(H,36,39);1-5,11H,(H2,10,12)/t20-,21-,27+;/m0./s1
InChIKeyGMGNVWDXIXCBHW-IHLXDIARSA-N
MW714.80 g/mol
LogP5.30
Rot. Bonds6

About N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide (PubChem CID 67072730) has the molecular formula C40H39FN8O4 and a molecular weight of 714.80 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide
PubChem CID67072730
Molecular FormulaC40H39FN8O4
Molecular Weight714.80 g/mol
Exact Mass714.31
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;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(-c2ncccc2F)cn1.NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C31H31FN6O3.C9H8N2O/c1-31(2,3)27(36-28(39)25-13-18-7-4-5-9-23(18)35-25)30(41)38-17-20-14-21(38)16-37(20)29(40)24-11-10-19(15-34-24)26-22(32)8-6-12-33-26;10-9(12)8-5-6-3-1-2-4-7(6)11-8/h4-13,15,20-21,27,35H,14,16-17H2,1-3H3,(H,36,39);1-5,11H,(H2,10,12)/t20-,21-,27+;/m0./s1
InChIKeyGMGNVWDXIXCBHW-IHLXDIARSA-N
XLogP5.30
TPSA170.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;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-(3-fluoro-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;1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide (CID 67072730) is N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;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(-c2ncccc2F)cn1.NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide?
The InChIKey is GMGNVWDXIXCBHW-IHLXDIARSA-N. The full InChI is InChI=1S/C31H31FN6O3.C9H8N2O/c1-31(2,3)27(36-28(39)25-13-18-7-4-5-9-23(18)35-25)30(41)38-17-20-14-21(38)16-37(20)29(40)24-11-10-19(15-34-24)26-22(32)8-6-12-33-26;10-9(12)8-5-6-3-1-2-4-7(6)11-8/h4-13,15,20-21,27,35H,14,16-17H2,1-3H3,(H,36,39);1-5,11H,(H2,10,12)/t20-,21-,27+;/m0./s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide?
N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide has a molecular weight of 714.80 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[5-(3-fluoro-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;1H-indole-2-carboxamide is sourced from PubChem (CID 67072730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).