N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide

C32H28F3N7O2 — CID 52934137

IUPACN-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide
SMILESCc1ccn(-c2ccc(C(=O)N[C@@H]3CCC(F)(F)C[C@@H]3C(=O)N3CCc4c(-c5ncc[nH]5)nc5ccc(F)cc5c43)cc2)n1
InChIInChI=1S/C32H28F3N7O2/c1-18-9-15-42(40-18)21-5-2-19(3-6-21)30(43)39-26-8-11-32(34,35)17-24(26)31(44)41-14-10-22-27(29-36-12-13-37-29)38-25-7-4-20(33)16-23(25)28(22)41/h2-7,9,12-13,15-16,24,26H,8,10-11,14,17H2,1H3,(H,36,37)(H,39,43)/t24-,26+/m0/s1
InChIKeyISJVNJYADCLQHV-AZGAKELHSA-N
MW599.62 g/mol
LogP5.38
Rot. Bonds5

About N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide

N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide (PubChem CID 52934137) has the molecular formula C32H28F3N7O2 and a molecular weight of 599.62 g/mol. Its IUPAC name is N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide
PubChem CID52934137
Molecular FormulaC32H28F3N7O2
Molecular Weight599.62 g/mol
Exact Mass599.23
IUPAC NameN-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide
SMILESCc1ccn(-c2ccc(C(=O)N[C@@H]3CCC(F)(F)C[C@@H]3C(=O)N3CCc4c(-c5ncc[nH]5)nc5ccc(F)cc5c43)cc2)n1
InChIInChI=1S/C32H28F3N7O2/c1-18-9-15-42(40-18)21-5-2-19(3-6-21)30(43)39-26-8-11-32(34,35)17-24(26)31(44)41-14-10-22-27(29-36-12-13-37-29)38-25-7-4-20(33)16-23(25)28(22)41/h2-7,9,12-13,15-16,24,26H,8,10-11,14,17H2,1H3,(H,36,37)(H,39,43)/t24-,26+/m0/s1
InChIKeyISJVNJYADCLQHV-AZGAKELHSA-N
XLogP5.38
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide with MolForge

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Related Compounds

CID 52934180
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CID 25024301
CID 25024498
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CID 71451818
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CID 137634498
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CID 137639212
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CID 137652748

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide?
The IUPAC name of N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide (CID 52934137) is N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide is Cc1ccn(-c2ccc(C(=O)N[C@@H]3CCC(F)(F)C[C@@H]3C(=O)N3CCc4c(-c5ncc[nH]5)nc5ccc(F)cc5c43)cc2)n1.
What is the InChIKey of N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide?
The InChIKey is ISJVNJYADCLQHV-AZGAKELHSA-N. The full InChI is InChI=1S/C32H28F3N7O2/c1-18-9-15-42(40-18)21-5-2-19(3-6-21)30(43)39-26-8-11-32(34,35)17-24(26)31(44)41-14-10-22-27(29-36-12-13-37-29)38-25-7-4-20(33)16-23(25)28(22)41/h2-7,9,12-13,15-16,24,26H,8,10-11,14,17H2,1H3,(H,36,37)(H,39,43)/t24-,26+/m0/s1.
What are the key properties of N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide?
N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide has a molecular weight of 599.62 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-4,4-difluoro-2-[8-fluoro-4-(1H-imidazol-2-yl)-2,3-dihydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(3-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 52934137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).