1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide

C26H29F5N6O2 — CID 167185232

IUPAC1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)C1(C)CCN(c2cc3c(NCc4cccc(C(F)F)c4F)nc(C)nc3nc2OCC(F)F)CC1
InChIInChI=1S/C26H29F5N6O2/c1-14-34-22(33-12-15-5-4-6-16(20(15)29)21(30)31)17-11-18(24(36-23(17)35-14)39-13-19(27)28)37-9-7-26(2,8-10-37)25(38)32-3/h4-6,11,19,21H,7-10,12-13H2,1-3H3,(H,32,38)(H,33,34,35,36)
InChIKeyYKLBOFMEQKEFRS-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.02
Rot. Bonds9

About 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide

1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide (PubChem CID 167185232) has the molecular formula C26H29F5N6O2 and a molecular weight of 552.55 g/mol. Its IUPAC name is 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide
PubChem CID167185232
Molecular FormulaC26H29F5N6O2
Molecular Weight552.55 g/mol
Exact Mass552.23
IUPAC Name1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)C1(C)CCN(c2cc3c(NCc4cccc(C(F)F)c4F)nc(C)nc3nc2OCC(F)F)CC1
InChIInChI=1S/C26H29F5N6O2/c1-14-34-22(33-12-15-5-4-6-16(20(15)29)21(30)31)17-11-18(24(36-23(17)35-14)39-13-19(27)28)37-9-7-26(2,8-10-37)25(38)32-3/h4-6,11,19,21H,7-10,12-13H2,1-3H3,(H,32,38)(H,33,34,35,36)
InChIKeyYKLBOFMEQKEFRS-UHFFFAOYSA-N
XLogP5.02
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide with MolForge

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Related Compounds

tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 164596773
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 164596815
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 177000532
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918159
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 176945718
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
CID 164918820
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2,7-dimethyl-6-piperidin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164918483
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane
CID 164918816
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164918584

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide (CID 167185232) is 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide is CNC(=O)C1(C)CCN(c2cc3c(NCc4cccc(C(F)F)c4F)nc(C)nc3nc2OCC(F)F)CC1.
What is the InChIKey of 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide?
The InChIKey is YKLBOFMEQKEFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N6O2/c1-14-34-22(33-12-15-5-4-6-16(20(15)29)21(30)31)17-11-18(24(36-23(17)35-14)39-13-19(27)28)37-9-7-26(2,8-10-37)25(38)32-3/h4-6,11,19,21H,7-10,12-13H2,1-3H3,(H,32,38)(H,33,34,35,36).
What are the key properties of 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide?
1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide has a molecular weight of 552.55 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,2-difluoroethoxy)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-N,4-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 167185232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).