5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide

C25H29BrN4O3 — CID 42606411

IUPAC5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide
SMILESCC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncc(Br)c3)CC2)cc1
InChIInChI=1S/C25H29BrN4O3/c1-15-4-5-16(2)30(15)23(32)19-8-6-18(7-9-19)17(3)28-24(33)25(10-11-25)29-22(31)20-12-21(26)14-27-13-20/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,28,33)(H,29,31)/t15?,16?,17-/m1/s1
InChIKeyXNROVDKGLWRPLH-OFLPRAFFSA-N
MW513.44 g/mol
LogP4.00
Rot. Bonds6

About 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide

5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide (PubChem CID 42606411) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide
PubChem CID42606411
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide
SMILESCC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncc(Br)c3)CC2)cc1
InChIInChI=1S/C25H29BrN4O3/c1-15-4-5-16(2)30(15)23(32)19-8-6-18(7-9-19)17(3)28-24(33)25(10-11-25)29-22(31)20-12-21(26)14-27-13-20/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,28,33)(H,29,31)/t15?,16?,17-/m1/s1
InChIKeyXNROVDKGLWRPLH-OFLPRAFFSA-N
XLogP4.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[(1R)-1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 42606882
N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 71025754
N-[1-[[(1R)-1-[4-[di(propan-2-yl)carbamoyl]phenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 42606995
N-[1-[[(1R)-1-[4-(ethylcarbamoyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 46229895
5-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 2449849
1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
CID 71025690
5-bromo-N-[1-(4-ethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 51292691
(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910381
N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 42605950
5-bromo-N-[(1R)-1-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 51546891
5-bromo-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]pyridine-3-carboxamide
CID 17448990
5-bromo-N-(2,6-dimethylpiperidin-1-yl)pyridine-3-carboxamide
CID 78906628

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide (CID 42606411) is 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide is CC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncc(Br)c3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?
The InChIKey is XNROVDKGLWRPLH-OFLPRAFFSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-15-4-5-16(2)30(15)23(32)19-8-6-18(7-9-19)17(3)28-24(33)25(10-11-25)29-22(31)20-12-21(26)14-27-13-20/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,28,33)(H,29,31)/t15?,16?,17-/m1/s1.
What are the key properties of 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide?
5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 42606411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).