5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C16H14BrF3N4O — CID 124892505

IUPAC5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1)c1cncc(Br)c1
InChIInChI=1S/C16H14BrF3N4O/c17-12-5-10(6-21-8-12)15(25)23-13-3-4-24(9-13)14-2-1-11(7-22-14)16(18,19)20/h1-2,5-8,13H,3-4,9H2,(H,23,25)/t13-/m0/s1
InChIKeyRMNFOEYXZZLZSH-ZDUSSCGKSA-N
MW415.21 g/mol
LogP3.27
Rot. Bonds3

About 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide

5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 124892505) has the molecular formula C16H14BrF3N4O and a molecular weight of 415.21 g/mol. Its IUPAC name is 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID124892505
Molecular FormulaC16H14BrF3N4O
Molecular Weight415.21 g/mol
Exact Mass414.03
IUPAC Name5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1)c1cncc(Br)c1
InChIInChI=1S/C16H14BrF3N4O/c17-12-5-10(6-21-8-12)15(25)23-13-3-4-24(9-13)14-2-1-11(7-22-14)16(18,19)20/h1-2,5-8,13H,3-4,9H2,(H,23,25)/t13-/m0/s1
InChIKeyRMNFOEYXZZLZSH-ZDUSSCGKSA-N
XLogP3.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
4-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142833
4-propyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142595
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268
2-chloro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142758
2-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142573
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
5-chloro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 121142594
3-(4-bromophenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 121142698
3-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 121142755

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 124892505) is 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide is O=C(N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is RMNFOEYXZZLZSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14BrF3N4O/c17-12-5-10(6-21-8-12)15(25)23-13-3-4-24(9-13)14-2-1-11(7-22-14)16(18,19)20/h1-2,5-8,13H,3-4,9H2,(H,23,25)/t13-/m0/s1.
What are the key properties of 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 415.21 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 124892505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).