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

C21H25ClF3N5O — CID 155103998

IUPAC(2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)CC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Cl)cnc3N)n2)CCN1
InChIInChI=1S/C21H25ClF3N5O/c1-12(2)3-4-14-11-30(8-7-27-14)17-6-5-16(21(23,24)25)18(29-17)19(31)15-9-13(22)10-28-20(15)26/h5-6,9-10,12,14,27H,3-4,7-8,11H2,1-2H3,(H2,26,28)/t14-/m0/s1
InChIKeyXJJOLBLUUWKCEJ-AWEZNQCLSA-N
MW455.91 g/mol
LogP4.18
Rot. Bonds6

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

(2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 155103998) has the molecular formula C21H25ClF3N5O and a molecular weight of 455.91 g/mol. Its IUPAC name is (2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID155103998
Molecular FormulaC21H25ClF3N5O
Molecular Weight455.91 g/mol
Exact Mass455.17
IUPAC Name(2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)CC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Cl)cnc3N)n2)CCN1
InChIInChI=1S/C21H25ClF3N5O/c1-12(2)3-4-14-11-30(8-7-27-14)17-6-5-16(21(23,24)25)18(29-17)19(31)15-9-13(22)10-28-20(15)26/h5-6,9-10,12,14,27H,3-4,7-8,11H2,1-2H3,(H2,26,28)/t14-/m0/s1
InChIKeyXJJOLBLUUWKCEJ-AWEZNQCLSA-N
XLogP4.18
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.18
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-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 155103998) is (2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)CC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Cl)cnc3N)n2)CCN1.
What is the InChIKey of (2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is XJJOLBLUUWKCEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClF3N5O/c1-12(2)3-4-14-11-30(8-7-27-14)17-6-5-16(21(23,24)25)18(29-17)19(31)15-9-13(22)10-28-20(15)26/h5-6,9-10,12,14,27H,3-4,7-8,11H2,1-2H3,(H2,26,28)/t14-/m0/s1.
What are the key properties of (2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-5-chloro-3-pyridinyl)-[6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 455.91 g/mol, XLogP of 4.18, 6 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-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 155103998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).