4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide

C21H22F3N5OS — CID 175758709

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C(=O)N(C)C
InChIInChI=1S/C21H22F3N5OS/c1-10(12-7-6-8-13(16(12)22)17(23)24)25-18-14-9-15(21(30)29(3)4)20(31-5)28-19(14)27-11(2)26-18/h6-10,17H,1-5H3,(H,25,26,27,28)/t10-/m1/s1
InChIKeyAIETYJRWFROEHF-SNVBAGLBSA-N
MW449.50 g/mol
LogP5.01
Rot. Bonds6

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 175758709) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID175758709
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C(=O)N(C)C
InChIInChI=1S/C21H22F3N5OS/c1-10(12-7-6-8-13(16(12)22)17(23)24)25-18-14-9-15(21(30)29(3)4)20(31-5)28-19(14)27-11(2)26-18/h6-10,17H,1-5H3,(H,25,26,27,28)/t10-/m1/s1
InChIKeyAIETYJRWFROEHF-SNVBAGLBSA-N
XLogP5.01
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide (CID 175758709) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide is CSc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C(=O)N(C)C.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AIETYJRWFROEHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-10(12-7-6-8-13(16(12)22)17(23)24)25-18-14-9-15(21(30)29(3)4)20(31-5)28-19(14)27-11(2)26-18/h6-10,17H,1-5H3,(H,25,26,27,28)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,N,2-trimethyl-7-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 175758709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).