(2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C24H21F3N4O — CID 118876780

IUPAC(2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-c1ccncc1)N1C[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C24H21F3N4O/c25-24(26,27)17-5-6-22(29-13-17)30-20-11-15-12-21(20)31(14-15)23(32)19-4-2-1-3-18(19)16-7-9-28-10-8-16/h1-10,13,15,20-21H,11-12,14H2,(H,29,30)/t15-,20+,21-/m0/s1
InChIKeyWQDNQVRQLJXLQG-RVHYNSKXSA-N
MW438.45 g/mol
LogP4.88
Rot. Bonds4

About (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118876780) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118876780
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name(2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-c1ccncc1)N1C[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C24H21F3N4O/c25-24(26,27)17-5-6-22(29-13-17)30-20-11-15-12-21(20)31(14-15)23(32)19-4-2-1-3-18(19)16-7-9-28-10-8-16/h1-10,13,15,20-21H,11-12,14H2,(H,29,30)/t15-,20+,21-/m0/s1
InChIKeyWQDNQVRQLJXLQG-RVHYNSKXSA-N
XLogP4.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-pyridin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876805
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridin-2-ylphenyl)methanone
CID 126745539
[2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790675
[4-methoxy-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 150453523
[2-(5-methyl-1,2-oxazol-3-yl)phenyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126745550
(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876901
(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876715
[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 118939626
[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90452206
[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126748060
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876750
[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876639

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118876780) is (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ccccc1-c1ccncc1)N1C[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]1C2.
What is the InChIKey of (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is WQDNQVRQLJXLQG-RVHYNSKXSA-N. The full InChI is InChI=1S/C24H21F3N4O/c25-24(26,27)17-5-6-22(29-13-17)30-20-11-15-12-21(20)31(14-15)23(32)19-4-2-1-3-18(19)16-7-9-28-10-8-16/h1-10,13,15,20-21H,11-12,14H2,(H,29,30)/t15-,20+,21-/m0/s1.
What are the key properties of (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 438.45 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-4-ylphenyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118876780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).