N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide

C27H24FN5O4 — CID 171681237

IUPACN-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide
SMILESCc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCC(c2ccc(NC(=O)c3nccc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C27H24FN5O4/c1-16-23(33(36)37)7-6-21(28)24(16)27(35)32-14-10-18(11-15-32)17-2-4-19(5-3-17)31-26(34)25-20-8-12-29-22(20)9-13-30-25/h2-9,12-13,18,29H,10-11,14-15H2,1H3,(H,31,34)
InChIKeyQRCOGVASYOFEMI-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.19
Rot. Bonds5

About N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide

N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide (PubChem CID 171681237) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide
PubChem CID171681237
Molecular FormulaC27H24FN5O4
Molecular Weight501.52 g/mol
Exact Mass501.18
IUPAC NameN-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide
SMILESCc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCC(c2ccc(NC(=O)c3nccc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C27H24FN5O4/c1-16-23(33(36)37)7-6-21(28)24(16)27(35)32-14-10-18(11-15-32)17-2-4-19(5-3-17)31-26(34)25-20-8-12-29-22(20)9-13-30-25/h2-9,12-13,18,29H,10-11,14-15H2,1H3,(H,31,34)
InChIKeyQRCOGVASYOFEMI-UHFFFAOYSA-N
XLogP5.19
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide
CID 171698938
N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171698549
5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171681316
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
CID 171683851
[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-4-yl)methanone
CID 167949475
4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 171685466
(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81469965
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171685130
2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide
CID 171681760

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide?
The IUPAC name of N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide (CID 171681237) is N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide is Cc1c([N+](=O)[O-])ccc(F)c1C(=O)N1CCC(c2ccc(NC(=O)c3nccc4[nH]ccc34)cc2)CC1.
What is the InChIKey of N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide?
The InChIKey is QRCOGVASYOFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-16-23(33(36)37)7-6-21(28)24(16)27(35)32-14-10-18(11-15-32)17-2-4-19(5-3-17)31-26(34)25-20-8-12-29-22(20)9-13-30-25/h2-9,12-13,18,29H,10-11,14-15H2,1H3,(H,31,34).
What are the key properties of N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide?
N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(6-fluoro-2-methyl-3-nitrobenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 171681237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).