N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide

C34H29BrFN7O2 — CID 167875687

IUPACN-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide
SMILESCc1cc(Br)c(F)cc1CNC(=O)C1CC(NC(=O)c2cncc(-n3cc(Cn4c5ccccc5c5ccccc54)nn3)c2)C1
InChIInChI=1S/C34H29BrFN7O2/c1-20-10-29(35)30(36)14-22(20)16-38-33(44)21-11-24(12-21)39-34(45)23-13-26(17-37-15-23)43-19-25(40-41-43)18-42-31-8-4-2-6-27(31)28-7-3-5-9-32(28)42/h2-10,13-15,17,19,21,24H,11-12,16,18H2,1H3,(H,38,44)(H,39,45)
InChIKeyMVDHHZINCRZFQI-UHFFFAOYSA-N
MW666.56 g/mol
LogP5.85
Rot. Bonds8

About N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide

N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide (PubChem CID 167875687) has the molecular formula C34H29BrFN7O2 and a molecular weight of 666.56 g/mol. Its IUPAC name is N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide
PubChem CID167875687
Molecular FormulaC34H29BrFN7O2
Molecular Weight666.56 g/mol
Exact Mass665.16
IUPAC NameN-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide
SMILESCc1cc(Br)c(F)cc1CNC(=O)C1CC(NC(=O)c2cncc(-n3cc(Cn4c5ccccc5c5ccccc54)nn3)c2)C1
InChIInChI=1S/C34H29BrFN7O2/c1-20-10-29(35)30(36)14-22(20)16-38-33(44)21-11-24(12-21)39-34(45)23-13-26(17-37-15-23)43-19-25(40-41-43)18-42-31-8-4-2-6-27(31)28-7-3-5-9-32(28)42/h2-10,13-15,17,19,21,24H,11-12,16,18H2,1H3,(H,38,44)(H,39,45)
InChIKeyMVDHHZINCRZFQI-UHFFFAOYSA-N
XLogP5.85
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[3-[2-[(2,4-dichlorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutyl]pyridine-3-carboxamide
CID 166344891
methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate
CID 166344531
9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 164781397
N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide
CID 166346878
3-fluoro-4-methyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
CID 121195968
5-[4-[3-[(5-fluoropyridine-3-carbonyl)amino]cyclopentyl]triazol-1-yl]pyridine-3-carboxylic acid
CID 146147441
N-[3-[[1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)ethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
CID 166344919
9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688122
N-[3-(1-azaspiro[4.5]decane-1-carbonyl)cyclobutyl]-5-[4-[(4-chlorophenyl)-hydroxymethyl]triazol-1-yl]pyridine-3-carboxamide
CID 166357458
9-[(2,5-dimethylphenyl)methyl]-N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688234
2-amino-N-[[1-(5-fluoro-3-pyridinyl)triazol-4-yl]methyl]acetamide
CID 114254952
N-[(1-pyridin-3-yltriazol-4-yl)methyl]cyclohexanecarboxamide
CID 121198002

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide (CID 167875687) is N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide is Cc1cc(Br)c(F)cc1CNC(=O)C1CC(NC(=O)c2cncc(-n3cc(Cn4c5ccccc5c5ccccc54)nn3)c2)C1.
What is the InChIKey of N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is MVDHHZINCRZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrFN7O2/c1-20-10-29(35)30(36)14-22(20)16-38-33(44)21-11-24(12-21)39-34(45)23-13-26(17-37-15-23)43-19-25(40-41-43)18-42-31-8-4-2-6-27(31)28-7-3-5-9-32(28)42/h2-10,13-15,17,19,21,24H,11-12,16,18H2,1H3,(H,38,44)(H,39,45).
What are the key properties of N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide?
N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 666.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167875687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).