4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C18H17BrF3N5O — CID 68580188

IUPAC4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3nc(C(F)(F)F)ccc3C#N)CC2)cc1Br
InChIInChI=1S/C18H17BrF3N5O/c1-10-13(19)8-14(24-10)17(28)25-12-4-6-27(7-5-12)16-11(9-23)2-3-15(26-16)18(20,21)22/h2-3,8,12,24H,4-7H2,1H3,(H,25,28)
InChIKeyCPURRFNTEDAZLD-UHFFFAOYSA-N
MW456.27 g/mol
LogP3.77
Rot. Bonds3

About 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 68580188) has the molecular formula C18H17BrF3N5O and a molecular weight of 456.27 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID68580188
Molecular FormulaC18H17BrF3N5O
Molecular Weight456.27 g/mol
Exact Mass455.06
IUPAC Name4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3nc(C(F)(F)F)ccc3C#N)CC2)cc1Br
InChIInChI=1S/C18H17BrF3N5O/c1-10-13(19)8-14(24-10)17(28)25-12-4-6-27(7-5-12)16-11(9-23)2-3-15(26-16)18(20,21)22/h2-3,8,12,24H,4-7H2,1H3,(H,25,28)
InChIKeyCPURRFNTEDAZLD-UHFFFAOYSA-N
XLogP3.77
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-{[(4-Bromo-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)-6-chloroisonicotinamide
CID 11419319
2-Chloro-6-(4-{[(4-cyano-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)isonicotinamide
CID 57396007
4-bromo-5-methyl-N-[1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68579852
4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68580196
2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 68585246
N-(4-bromo-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride
CID 87898369
N-(4-bromo-3-cyano-5-ethyl-1H-pyrrole-2-carbonyl)-N-[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamoyl fluoride
CID 87898639
(3-bromopyridin-2-yl)-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 117720168
(3-Bromo-2-pyridinyl)-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 117720170
(2S,3R)-3-amino-N-(4-bromophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-2-carboxamide
CID 172294873
N-(4-bromophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 172294962
3-amino-N-(4-bromophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 172294997

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 68580188) is 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC2CCN(c3nc(C(F)(F)F)ccc3C#N)CC2)cc1Br.
What is the InChIKey of 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is CPURRFNTEDAZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N5O/c1-10-13(19)8-14(24-10)17(28)25-12-4-6-27(7-5-12)16-11(9-23)2-3-15(26-16)18(20,21)22/h2-3,8,12,24H,4-7H2,1H3,(H,25,28).
What are the key properties of 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 456.27 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 68580188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).