(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H19F4N5O — CID 90445433

IUPAC(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ccncc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O/c24-16-3-1-2-15(21(16)13-6-8-28-9-7-13)22(33)32-14-4-5-18(32)17(10-14)31-20-12-29-19(11-30-20)23(25,26)27/h1-3,6-9,11-12,14,17-18H,4-5,10H2,(H,30,31)
InChIKeyVLGRCPQTJVUDMZ-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.55
Rot. Bonds4

About (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445433) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445433
Molecular FormulaC23H19F4N5O
Molecular Weight457.43 g/mol
Exact Mass457.15
IUPAC Name(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ccncc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O/c24-16-3-1-2-15(21(16)13-6-8-28-9-7-13)22(33)32-14-4-5-18(32)17(10-14)31-20-12-29-19(11-30-20)23(25,26)27/h1-3,6-9,11-12,14,17-18H,4-5,10H2,(H,30,31)
InChIKeyVLGRCPQTJVUDMZ-UHFFFAOYSA-N
XLogP4.55
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445433) is (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ccncc1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is VLGRCPQTJVUDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O/c24-16-3-1-2-15(21(16)13-6-8-28-9-7-13)22(33)32-14-4-5-18(32)17(10-14)31-20-12-29-19(11-30-20)23(25,26)27/h1-3,6-9,11-12,14,17-18H,4-5,10H2,(H,30,31).
What are the key properties of (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).