(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H21F4N5O — CID 118882316

IUPAC(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(F)c(-c2ncccn2)c1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H21F4N5O/c1-13-3-6-16(25)21(22-29-9-2-10-30-22)20(13)23(34)33-15-5-7-18(33)17(11-15)32-19-8-4-14(12-31-19)24(26,27)28/h2-4,6,8-10,12,15,17-18H,5,7,11H2,1H3,(H,31,32)
InChIKeyAEYISHBHJBDNNY-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.86
Rot. Bonds4

About (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118882316) has the molecular formula C24H21F4N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118882316
Molecular FormulaC24H21F4N5O
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(F)c(-c2ncccn2)c1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H21F4N5O/c1-13-3-6-16(25)21(22-29-9-2-10-30-22)20(13)23(34)33-15-5-7-18(33)17(11-15)32-19-8-4-14(12-31-19)24(26,27)28/h2-4,6,8-10,12,15,17-18H,5,7,11H2,1H3,(H,31,32)
InChIKeyAEYISHBHJBDNNY-UHFFFAOYSA-N
XLogP4.86
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[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 (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118882316) is (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(F)c(-c2ncccn2)c1C(=O)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is AEYISHBHJBDNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O/c1-13-3-6-16(25)21(22-29-9-2-10-30-22)20(13)23(34)33-15-5-7-18(33)17(11-15)32-19-8-4-14(12-31-19)24(26,27)28/h2-4,6,8-10,12,15,17-18H,5,7,11H2,1H3,(H,31,32).
What are the key properties of (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 471.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118882316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).