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

C17H18BrF3N4O — CID 68580196

IUPAC4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Br
InChIInChI=1S/C17H18BrF3N4O/c1-10-13(18)8-14(23-10)16(26)24-12-4-6-25(7-5-12)15-3-2-11(9-22-15)17(19,20)21/h2-3,8-9,12,23H,4-7H2,1H3,(H,24,26)
InChIKeyKGFWTTWDVPMRET-UHFFFAOYSA-N
MW431.26 g/mol
LogP3.90
Rot. Bonds3

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

4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 68580196) has the molecular formula C17H18BrF3N4O and a molecular weight of 431.26 g/mol. Its IUPAC name is 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID68580196
Molecular FormulaC17H18BrF3N4O
Molecular Weight431.26 g/mol
Exact Mass430.06
IUPAC Name4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Br
InChIInChI=1S/C17H18BrF3N4O/c1-10-13(18)8-14(23-10)16(26)24-12-4-6-25(7-5-12)15-3-2-11(9-22-15)17(19,20)21/h2-3,8-9,12,23H,4-7H2,1H3,(H,24,26)
InChIKeyKGFWTTWDVPMRET-UHFFFAOYSA-N
XLogP3.90
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide (CID 68580196) is 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Br.
What is the InChIKey of 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is KGFWTTWDVPMRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O/c1-10-13(18)8-14(23-10)16(26)24-12-4-6-25(7-5-12)15-3-2-11(9-22-15)17(19,20)21/h2-3,8-9,12,23H,4-7H2,1H3,(H,24,26).
What are the key properties of 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide?
4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 431.26 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 68580196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).