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

C15H11BrClF3N4O — CID 171785720

IUPAC2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NC1CN(c2ncc(C(F)(F)F)cc2Cl)C1)c1cccnc1Br
InChIInChI=1S/C15H11BrClF3N4O/c16-12-10(2-1-3-21-12)14(25)23-9-6-24(7-9)13-11(17)4-8(5-22-13)15(18,19)20/h1-5,9H,6-7H2,(H,23,25)
InChIKeyCCEBHTLUOWMVSW-UHFFFAOYSA-N
MW435.63 g/mol
LogP3.53
Rot. Bonds3

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

2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide (PubChem CID 171785720) has the molecular formula C15H11BrClF3N4O and a molecular weight of 435.63 g/mol. Its IUPAC name is 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide
PubChem CID171785720
Molecular FormulaC15H11BrClF3N4O
Molecular Weight435.63 g/mol
Exact Mass433.98
IUPAC Name2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NC1CN(c2ncc(C(F)(F)F)cc2Cl)C1)c1cccnc1Br
InChIInChI=1S/C15H11BrClF3N4O/c16-12-10(2-1-3-21-12)14(25)23-9-6-24(7-9)13-11(17)4-8(5-22-13)15(18,19)20/h1-5,9H,6-7H2,(H,23,25)
InChIKeyCCEBHTLUOWMVSW-UHFFFAOYSA-N
XLogP3.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 171785759
3-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 110208547
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyrazine-2-carboxamide
CID 175649491
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 55974429
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-hydroxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 60571839
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154865404
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide
CID 124733283
2-chloro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142758
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(cyclopentylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 55895494

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide (CID 171785720) is 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide is O=C(NC1CN(c2ncc(C(F)(F)F)cc2Cl)C1)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide?
The InChIKey is CCEBHTLUOWMVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3N4O/c16-12-10(2-1-3-21-12)14(25)23-9-6-24(7-9)13-11(17)4-8(5-22-13)15(18,19)20/h1-5,9H,6-7H2,(H,23,25).
What are the key properties of 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide?
2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide has a molecular weight of 435.63 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171785720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).