[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H20ClF3N6O — CID 118868063

IUPAC[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cc2Cl)C3)n1
InChIInChI=1S/C23H20ClF3N6O/c1-12-3-5-15(20-28-7-2-8-29-20)19(31-12)22(34)33-14-4-6-18(33)17(10-14)32-21-16(24)9-13(11-30-21)23(25,26)27/h2-3,5,7-9,11,14,17-18H,4,6,10H2,1H3,(H,30,32)/t14-,17-,18+/m1/s1
InChIKeyVWVADKMFQMDAQM-OLMNPRSZSA-N
MW488.90 g/mol
LogP4.77
Rot. Bonds4

About [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 118868063) has the molecular formula C23H20ClF3N6O and a molecular weight of 488.90 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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID118868063
Molecular FormulaC23H20ClF3N6O
Molecular Weight488.90 g/mol
Exact Mass488.13
IUPAC Name[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cc2Cl)C3)n1
InChIInChI=1S/C23H20ClF3N6O/c1-12-3-5-15(20-28-7-2-8-29-20)19(31-12)22(34)33-14-4-6-18(33)17(10-14)32-21-16(24)9-13(11-30-21)23(25,26)27/h2-3,5,7-9,11,14,17-18H,4,6,10H2,1H3,(H,30,32)/t14-,17-,18+/m1/s1
InChIKeyVWVADKMFQMDAQM-OLMNPRSZSA-N
XLogP4.77
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)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 [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 118868063) is [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cc2Cl)C3)n1.
What is the InChIKey of [(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is VWVADKMFQMDAQM-OLMNPRSZSA-N. The full InChI is InChI=1S/C23H20ClF3N6O/c1-12-3-5-15(20-28-7-2-8-29-20)19(31-12)22(34)33-14-4-6-18(33)17(10-14)32-21-16(24)9-13(11-30-21)23(25,26)27/h2-3,5,7-9,11,14,17-18H,4,6,10H2,1H3,(H,30,32)/t14-,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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 488.90 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118868063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).