(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H21F3N6O — CID 118882345

IUPAC(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cnc(-c2ncccn2)c(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c1
InChIInChI=1S/C23H21F3N6O/c1-13-9-16(20(30-11-13)21-27-7-2-8-28-21)22(33)32-15-4-5-18(32)17(10-15)31-19-6-3-14(12-29-19)23(24,25)26/h2-3,6-9,11-12,15,17-18H,4-5,10H2,1H3,(H,29,31)
InChIKeyBSKLAEUQUDKPQQ-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.12
Rot. Bonds4

About (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118882345) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118882345
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cnc(-c2ncccn2)c(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c1
InChIInChI=1S/C23H21F3N6O/c1-13-9-16(20(30-11-13)21-27-7-2-8-28-21)22(33)32-15-4-5-18(32)17(10-15)31-19-6-3-14(12-29-19)23(24,25)26/h2-3,6-9,11-12,15,17-18H,4-5,10H2,1H3,(H,29,31)
InChIKeyBSKLAEUQUDKPQQ-UHFFFAOYSA-N
XLogP4.12
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118882345) is (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cnc(-c2ncccn2)c(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c1.
What is the InChIKey of (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is BSKLAEUQUDKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-13-9-16(20(30-11-13)21-27-7-2-8-28-21)22(33)32-15-4-5-18(32)17(10-15)31-19-6-3-14(12-29-19)23(24,25)26/h2-3,6-9,11-12,15,17-18H,4-5,10H2,1H3,(H,29,31).
What are the key properties of (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 454.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118882345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).