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

C23H18F5N5O — CID 118868033

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C23H18F5N5O/c24-15-4-1-3-14(19(15)21-29-7-2-8-30-21)22(34)33-13-5-6-18(33)17(10-13)32-20-16(25)9-12(11-31-20)23(26,27)28/h1-4,7-9,11,13,17-18H,5-6,10H2,(H,31,32)/t13-,17-,18+/m1/s1
InChIKeyBDRBQQPLBCKTIO-XWIAVFTESA-N
MW475.42 g/mol
LogP4.69
Rot. Bonds4

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

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118868033) has the molecular formula C23H18F5N5O and a molecular weight of 475.42 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118868033
Molecular FormulaC23H18F5N5O
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C23H18F5N5O/c24-15-4-1-3-14(19(15)21-29-7-2-8-30-21)22(34)33-13-5-6-18(33)17(10-13)32-20-16(25)9-12(11-31-20)23(26,27)28/h1-4,7-9,11,13,17-18H,5-6,10H2,(H,31,32)/t13-,17-,18+/m1/s1
InChIKeyBDRBQQPLBCKTIO-XWIAVFTESA-N
XLogP4.69
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118868033) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1F)C2.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is BDRBQQPLBCKTIO-XWIAVFTESA-N. The full InChI is InChI=1S/C23H18F5N5O/c24-15-4-1-3-14(19(15)21-29-7-2-8-30-21)22(34)33-13-5-6-18(33)17(10-13)32-20-16(25)9-12(11-31-20)23(26,27)28/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 (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 475.42 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118868033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).