(2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone

C16H15ClF3N5O — CID 44815747

IUPAC(2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncc(Cl)cc1C(=O)c1nc(N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O/c17-9-7-10(15(21)23-8-9)14(26)13-11(16(18,19)20)1-2-12(24-13)25-5-3-22-4-6-25/h1-2,7-8,22H,3-6H2,(H2,21,23)
InChIKeyVYDHQRPIVNNBKQ-UHFFFAOYSA-N
MW385.78 g/mol
LogP2.37
Rot. Bonds3

About (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone

(2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44815747) has the molecular formula C16H15ClF3N5O and a molecular weight of 385.78 g/mol. Its IUPAC name is (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44815747
Molecular FormulaC16H15ClF3N5O
Molecular Weight385.78 g/mol
Exact Mass385.09
IUPAC Name(2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNc1ncc(Cl)cc1C(=O)c1nc(N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N5O/c17-9-7-10(15(21)23-8-9)14(26)13-11(16(18,19)20)1-2-12(24-13)25-5-3-22-4-6-25/h1-2,7-8,22H,3-6H2,(H2,21,23)
InChIKeyVYDHQRPIVNNBKQ-UHFFFAOYSA-N
XLogP2.37
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44815747) is (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone is Nc1ncc(Cl)cc1C(=O)c1nc(N2CCNCC2)ccc1C(F)(F)F.
What is the InChIKey of (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is VYDHQRPIVNNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O/c17-9-7-10(15(21)23-8-9)14(26)13-11(16(18,19)20)1-2-12(24-13)25-5-3-22-4-6-25/h1-2,7-8,22H,3-6H2,(H2,21,23).
What are the key properties of (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 385.78 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44815747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).