[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone

C25H25F5N6O — CID 130341922

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone
SMILESCc1ccc(-c2ccc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C25H25F5N6O/c1-14-4-7-19(31-9-14)18-6-5-16(3)35-21(18)22(37)36-13-24(26,27)8-15(2)20(36)12-34-23-32-10-17(11-33-23)25(28,29)30/h4-7,9-11,15,20H,8,12-13H2,1-3H3,(H,32,33,34)/t15-,20-/m1/s1
InChIKeySEJUQBCUMUKZQN-FOIQADDNSA-N
MW520.51 g/mol
LogP5.17
Rot. Bonds5

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone (PubChem CID 130341922) has the molecular formula C25H25F5N6O and a molecular weight of 520.51 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone
PubChem CID130341922
Molecular FormulaC25H25F5N6O
Molecular Weight520.51 g/mol
Exact Mass520.20
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone
SMILESCc1ccc(-c2ccc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C25H25F5N6O/c1-14-4-7-19(31-9-14)18-6-5-16(3)35-21(18)22(37)36-13-24(26,27)8-15(2)20(36)12-34-23-32-10-17(11-33-23)25(28,29)30/h4-7,9-11,15,20H,8,12-13H2,1-3H3,(H,32,33,34)/t15-,20-/m1/s1
InChIKeySEJUQBCUMUKZQN-FOIQADDNSA-N
XLogP5.17
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-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 [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone?
The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone (CID 130341922) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone is Cc1ccc(-c2ccc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nc1.
What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone?
The InChIKey is SEJUQBCUMUKZQN-FOIQADDNSA-N. The full InChI is InChI=1S/C25H25F5N6O/c1-14-4-7-19(31-9-14)18-6-5-16(3)35-21(18)22(37)36-13-24(26,27)8-15(2)20(36)12-34-23-32-10-17(11-33-23)25(28,29)30/h4-7,9-11,15,20H,8,12-13H2,1-3H3,(H,32,33,34)/t15-,20-/m1/s1.
What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone?
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone has a molecular weight of 520.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(5-methyl-2-pyridinyl)-2-pyridinyl]methanone is sourced from PubChem (CID 130341922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).