1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

C24H26F3N5O — CID 166527337

IUPAC1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C24H26F3N5O/c1-13(18-5-4-6-19(21(18)25)22(26)27)29-24-20-11-17(12-28-23(20)30-14(2)31-24)16-7-9-32(10-8-16)15(3)33/h4-6,11-13,16,22H,7-10H2,1-3H3,(H,28,29,30,31)/t13-/m1/s1
InChIKeyZVTNEOCFQLXUGF-CYBMUJFWSA-N
MW457.50 g/mol
LogP5.31
Rot. Bonds5

About 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (PubChem CID 166527337) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
PubChem CID166527337
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C24H26F3N5O/c1-13(18-5-4-6-19(21(18)25)22(26)27)29-24-20-11-17(12-28-23(20)30-14(2)31-24)16-7-9-32(10-8-16)15(3)33/h4-6,11-13,16,22H,7-10H2,1-3H3,(H,28,29,30,31)/t13-/m1/s1
InChIKeyZVTNEOCFQLXUGF-CYBMUJFWSA-N
XLogP5.31
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone 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 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (CID 166527337) is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is ZVTNEOCFQLXUGF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-13(18-5-4-6-19(21(18)25)22(26)27)29-24-20-11-17(12-28-23(20)30-14(2)31-24)16-7-9-32(10-8-16)15(3)33/h4-6,11-13,16,22H,7-10H2,1-3H3,(H,28,29,30,31)/t13-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 457.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166527337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).