5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide

C26H26F2N4O2 — CID 123960490

IUPAC5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)cc(F)c2[nH]1)C(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C26H26F2N4O2/c1-31-12-6-9-23(31)25(33)29-11-10-20(13-17-7-4-3-5-8-17)32(2)26(34)22-15-18-14-19(27)16-21(28)24(18)30-22/h3-9,12,14-16,20,30H,10-11,13H2,1-2H3,(H,29,33)
InChIKeyJGEVUYDBHHOPFG-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.29
Rot. Bonds8

About 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide

5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 123960490) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
PubChem CID123960490
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)cc(F)c2[nH]1)C(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C26H26F2N4O2/c1-31-12-6-9-23(31)25(33)29-11-10-20(13-17-7-4-3-5-8-17)32(2)26(34)22-15-18-14-19(27)16-21(28)24(18)30-22/h3-9,12,14-16,20,30H,10-11,13H2,1-2H3,(H,29,33)
InChIKeyJGEVUYDBHHOPFG-UHFFFAOYSA-N
XLogP4.29
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 67261664
6-fluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indazole-3-carboxamide
CID 53251656
5-fluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indazole-3-carboxamide
CID 53251503
N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67247486
4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 87329161
4,6-dichloro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 87324298
N,2,5-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 67260802
N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67262252
N,2-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-6-propan-2-ylpyridine-4-carboxamide
CID 67261886
N,2-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1,6-naphthyridine-3-carboxamide
CID 67261697
N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 46864581
2-ethoxy-N,6-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-4-carboxamide
CID 67246696

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (CID 123960490) is 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is CN(C(=O)c1cc2cc(F)cc(F)c2[nH]1)C(CCNC(=O)c1cccn1C)Cc1ccccc1.
What is the InChIKey of 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is JGEVUYDBHHOPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-31-12-6-9-23(31)25(33)29-11-10-20(13-17-7-4-3-5-8-17)32(2)26(34)22-15-18-14-19(27)16-21(28)24(18)30-22/h3-9,12,14-16,20,30H,10-11,13H2,1-2H3,(H,29,33).
What are the key properties of 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123960490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).