[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

C70H61Cl3F9N15O3 — CID 161321512

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)n1.Cc1cnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)c(-c2ncccn2)c1.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/2C24H21ClF3N5O.C22H19ClF3N5O/c1-13-3-5-17(22-29-7-2-8-30-22)21(32-13)23(34)33-16-4-6-20(33)14(9-16)10-19-18(25)11-15(12-31-19)24(26,27)28;1-13-7-17(22-29-5-2-6-30-22)21(32-11-13)23(34)33-16-3-4-20(33)14(8-16)9-19-18(25)10-15(12-31-19)24(26,27)28;23-17-11-14(22(24,25)26)12-27-18(17)10-13-9-15-5-6-19(13)30(15)21(32)16-3-1-2-4-20(16)31-28-7-8-29-31/h2-3,5,7-8,11-12,14,16,20H,4,6,9-10H2,1H3;2,5-7,10-12,14,16,20H,3-4,8-9H2,1H3;1-4,7-8,11-13,15,19H,5-6,9-10H2
InChIKeyVKEZYMLUFKEQCC-UHFFFAOYSA-N
MW1437.70 g/mol
LogP14.87
Rot. Bonds12

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 161321512) has the molecular formula C70H61Cl3F9N15O3 and a molecular weight of 1437.70 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID161321512
Molecular FormulaC70H61Cl3F9N15O3
Molecular Weight1437.70 g/mol
Exact Mass1435.40
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)n1.Cc1cnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)c(-c2ncccn2)c1.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/2C24H21ClF3N5O.C22H19ClF3N5O/c1-13-3-5-17(22-29-7-2-8-30-22)21(32-13)23(34)33-16-4-6-20(33)14(9-16)10-19-18(25)11-15(12-31-19)24(26,27)28;1-13-7-17(22-29-5-2-6-30-22)21(32-11-13)23(34)33-16-3-4-20(33)14(8-16)9-19-18(25)10-15(12-31-19)24(26,27)28;23-17-11-14(22(24,25)26)12-27-18(17)10-13-9-15-5-6-19(13)30(15)21(32)16-3-1-2-4-20(16)31-28-7-8-29-31/h2-3,5,7-8,11-12,14,16,20H,4,6,9-10H2,1H3;2,5-7,10-12,14,16,20H,3-4,8-9H2,1H3;1-4,7-8,11-13,15,19H,5-6,9-10H2
InChIKeyVKEZYMLUFKEQCC-UHFFFAOYSA-N
XLogP14.87
TPSA207.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms100
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.70
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 161321512) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)n1.Cc1cnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2Cl)C3)c(-c2ncccn2)c1.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VKEZYMLUFKEQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21ClF3N5O.C22H19ClF3N5O/c1-13-3-5-17(22-29-7-2-8-30-22)21(32-13)23(34)33-16-4-6-20(33)14(9-16)10-19-18(25)11-15(12-31-19)24(26,27)28;1-13-7-17(22-29-5-2-6-30-22)21(32-11-13)23(34)33-16-3-4-20(33)14(8-16)9-19-18(25)10-15(12-31-19)24(26,27)28;23-17-11-14(22(24,25)26)12-27-18(17)10-13-9-15-5-6-19(13)30(15)21(32)16-3-1-2-4-20(16)31-28-7-8-29-31/h2-3,5,7-8,11-12,14,16,20H,4,6,9-10H2,1H3;2,5-7,10-12,14,16,20H,3-4,8-9H2,1H3;1-4,7-8,11-13,15,19H,5-6,9-10H2.
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 1437.70 g/mol, XLogP of 14.87, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 161321512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).