4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile

C23H24F3N5O3S — CID 163766625

IUPAC4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
SMILESC[C@@H](Nc1ncnc2c1C=C(C1(C#N)CCS(=O)(=O)CC1)C(O)N2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H24F3N5O3S/c1-13(14-4-3-5-15(18(14)24)19(25)26)30-20-16-10-17(22(32)31(2)21(16)29-12-28-20)23(11-27)6-8-35(33,34)9-7-23/h3-5,10,12-13,19,22,32H,6-9H2,1-2H3,(H,28,29,30)/t13-,22?/m1/s1
InChIKeyMCVMNSRPGHHRHN-BXWDTWGJSA-N
MW507.54 g/mol
LogP3.60
Rot. Bonds5

About 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile (PubChem CID 163766625) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
PubChem CID163766625
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
SMILESC[C@@H](Nc1ncnc2c1C=C(C1(C#N)CCS(=O)(=O)CC1)C(O)N2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H24F3N5O3S/c1-13(14-4-3-5-15(18(14)24)19(25)26)30-20-16-10-17(22(32)31(2)21(16)29-12-28-20)23(11-27)6-8-35(33,34)9-7-23/h3-5,10,12-13,19,22,32H,6-9H2,1-2H3,(H,28,29,30)/t13-,22?/m1/s1
InChIKeyMCVMNSRPGHHRHN-BXWDTWGJSA-N
XLogP3.60
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide
CID 166827990
6-(4-amino-1-methyl-1-oxo-1λ5-phosphinan-4-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-7H-pyrido[2,3-d]pyrimidin-4-amine
CID 166827986
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
CID 170568555
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(1,2,3,6-tetrahydropyridin-5-yl)-7H-pyrido[2,3-d]pyrimidin-4-amine
CID 166827952
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-hydroxy-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 160617723
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918184
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(1-methylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919280
4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
CID 170308179
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918782

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile (CID 163766625) is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile is C[C@@H](Nc1ncnc2c1C=C(C1(C#N)CCS(=O)(=O)CC1)C(O)N2C)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
The InChIKey is MCVMNSRPGHHRHN-BXWDTWGJSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-13(14-4-3-5-15(18(14)24)19(25)26)30-20-16-10-17(22(32)31(2)21(16)29-12-28-20)23(11-27)6-8-35(33,34)9-7-23/h3-5,10,12-13,19,22,32H,6-9H2,1-2H3,(H,28,29,30)/t13-,22?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile has a molecular weight of 507.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile is sourced from PubChem (CID 163766625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).