2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane

C26H32ClF3N6 — CID 177237731

IUPAC2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane
SMILESCC.Cc1cc(Cl)nc(-n2nc(C(F)(F)F)nc2Nc2ccc3c(c2)CCC(N2CCCC2)CC3)c1
InChIInChI=1S/C24H26ClF3N6.C2H6/c1-15-12-20(25)30-21(13-15)34-23(31-22(32-34)24(26,27)28)29-18-7-4-16-5-8-19(9-6-17(16)14-18)33-10-2-3-11-33;1-2/h4,7,12-14,19H,2-3,5-6,8-11H2,1H3,(H,29,31,32);1-2H3
InChIKeyKAZIYFJXBOPWKN-UHFFFAOYSA-N
MW521.03 g/mol
LogP6.76
Rot. Bonds4

About 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane

2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane (PubChem CID 177237731) has the molecular formula C26H32ClF3N6 and a molecular weight of 521.03 g/mol. Its IUPAC name is 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane.

Molecular Properties

Compound Name2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane
PubChem CID177237731
Molecular FormulaC26H32ClF3N6
Molecular Weight521.03 g/mol
Exact Mass520.23
IUPAC Name2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane
SMILESCC.Cc1cc(Cl)nc(-n2nc(C(F)(F)F)nc2Nc2ccc3c(c2)CCC(N2CCCC2)CC3)c1
InChIInChI=1S/C24H26ClF3N6.C2H6/c1-15-12-20(25)30-21(13-15)34-23(31-22(32-34)24(26,27)28)29-18-7-4-16-5-8-19(9-6-17(16)14-18)33-10-2-3-11-33;1-2/h4,7,12-14,19H,2-3,5-6,8-11H2,1H3,(H,29,31,32);1-2H3
InChIKeyKAZIYFJXBOPWKN-UHFFFAOYSA-N
XLogP6.76
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.03
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane?
The IUPAC name of 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane (CID 177237731) is 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane.
What is the SMILES notation for 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane?
The canonical SMILES for 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane is CC.Cc1cc(Cl)nc(-n2nc(C(F)(F)F)nc2Nc2ccc3c(c2)CCC(N2CCCC2)CC3)c1.
What is the InChIKey of 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane?
The InChIKey is KAZIYFJXBOPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6.C2H6/c1-15-12-20(25)30-21(13-15)34-23(31-22(32-34)24(26,27)28)29-18-7-4-16-5-8-19(9-6-17(16)14-18)33-10-2-3-11-33;1-2/h4,7,12-14,19H,2-3,5-6,8-11H2,1H3,(H,29,31,32);1-2H3.
What are the key properties of 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane?
2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane has a molecular weight of 521.03 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-methyl-2-pyridinyl)-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;ethane is sourced from PubChem (CID 177237731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).