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

C21H25ClF3N5O — CID 44815414

IUPAC(2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Cl)cnc3N)n2)C[C@H](C)N1
InChIInChI=1S/C21H25ClF3N5O/c1-11(2)6-14-10-30(9-12(3)28-14)17-5-4-16(21(23,24)25)18(29-17)19(31)15-7-13(22)8-27-20(15)26/h4-5,7-8,11-12,14,28H,6,9-10H2,1-3H3,(H2,26,27)/t12-,14-/m0/s1
InChIKeyOOVCXRMVJRLZNS-JSGCOSHPSA-N
MW455.91 g/mol
LogP4.17
Rot. Bonds5

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

(2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 44815414) 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,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID44815414
Molecular FormulaC21H25ClF3N5O
Molecular Weight455.91 g/mol
Exact Mass455.17
IUPAC Name(2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Cl)cnc3N)n2)C[C@H](C)N1
InChIInChI=1S/C21H25ClF3N5O/c1-11(2)6-14-10-30(9-12(3)28-14)17-5-4-16(21(23,24)25)18(29-17)19(31)15-7-13(22)8-27-20(15)26/h4-5,7-8,11-12,14,28H,6,9-10H2,1-3H3,(H2,26,27)/t12-,14-/m0/s1
InChIKeyOOVCXRMVJRLZNS-JSGCOSHPSA-N
XLogP4.17
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.17
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,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 44815414) is (2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Cl)cnc3N)n2)C[C@H](C)N1.
What is the InChIKey of (2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is OOVCXRMVJRLZNS-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H25ClF3N5O/c1-11(2)6-14-10-30(9-12(3)28-14)17-5-4-16(21(23,24)25)18(29-17)19(31)15-7-13(22)8-27-20(15)26/h4-5,7-8,11-12,14,28H,6,9-10H2,1-3H3,(H2,26,27)/t12-,14-/m0/s1.
What are the key properties of (2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone?
(2-amino-5-chloro-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 455.91 g/mol, XLogP of 4.17, 5 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,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 44815414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).