[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H18ClF4N5O — CID 118868077

About [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118868077) has the molecular formula C23H18ClF4N5O and a molecular weight of 491.88 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 118868077
• Molecular Formula: C23H18ClF4N5O
• Molecular Weight: 491.88 g/mol
• Exact Mass: 491.11
• IUPAC Name: [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
• SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1Cl)C2
• InChI: InChI=1S/C23H18ClF4N5O/c24-15-9-12(23(26,27)28)11-31-20(15)32-17-10-13-5-6-18(17)33(13)22(34)14-3-1-4-16(25)19(14)21-29-7-2-8-30-21/h1-4,7-9,11,13,17-18H,5-6,10H2,(H,31,32)/t13-,17-,18+/m1/s1
• InChIKey: KLQOGXRJHFIGAB-XWIAVFTESA-N
• XLogP: 5.21
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.88
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 118868077) is [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1Cl)C2.

What is the InChIKey of [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is KLQOGXRJHFIGAB-XWIAVFTESA-N. The full InChI is InChI=1S/C23H18ClF4N5O/c24-15-9-12(23(26,27)28)11-31-20(15)32-17-10-13-5-6-18(17)33(13)22(34)14-3-1-4-16(25)19(14)21-29-7-2-8-30-21/h1-4,7-9,11,13,17-18H,5-6,10H2,(H,31,32)/t13-,17-,18+/m1/s1.

What are the key properties of [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 491.88 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118868077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).