3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane

C36H41F5N6O2 — CID 143596905

IUPAC3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane
SMILESCC.Cc1ccc(C(=O)NCC(F)(F)F)cc1-c1nc(N2CCC(N3CCC(C)CC3)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C34H35F5N6O2.C2H6/c1-20-10-14-43(15-11-20)23-12-16-44(17-13-23)33-41-29(25-18-22(7-6-21(25)2)32(47)40-19-34(37,38)39)24-8-9-28(46)45(31(24)42-33)30-26(35)4-3-5-27(30)36;1-2/h3-9,18,20,23H,10-17,19H2,1-2H3,(H,40,47);1-2H3
InChIKeyWYNSOGUKMVZWTD-UHFFFAOYSA-N
MW684.75 g/mol
LogP7.05
Rot. Bonds6

About 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane

3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane (PubChem CID 143596905) has the molecular formula C36H41F5N6O2 and a molecular weight of 684.75 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane
PubChem CID143596905
Molecular FormulaC36H41F5N6O2
Molecular Weight684.75 g/mol
Exact Mass684.32
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane
SMILESCC.Cc1ccc(C(=O)NCC(F)(F)F)cc1-c1nc(N2CCC(N3CCC(C)CC3)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C34H35F5N6O2.C2H6/c1-20-10-14-43(15-11-20)23-12-16-44(17-13-23)33-41-29(25-18-22(7-6-21(25)2)32(47)40-19-34(37,38)39)24-8-9-28(46)45(31(24)42-33)30-26(35)4-3-5-27(30)36;1-2/h3-9,18,20,23H,10-17,19H2,1-2H3,(H,40,47);1-2H3
InChIKeyWYNSOGUKMVZWTD-UHFFFAOYSA-N
XLogP7.05
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane (CID 143596905) is 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane is CC.Cc1ccc(C(=O)NCC(F)(F)F)cc1-c1nc(N2CCC(N3CCC(C)CC3)CC2)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane?
The InChIKey is WYNSOGUKMVZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5N6O2.C2H6/c1-20-10-14-43(15-11-20)23-12-16-44(17-13-23)33-41-29(25-18-22(7-6-21(25)2)32(47)40-19-34(37,38)39)24-8-9-28(46)45(31(24)42-33)30-26(35)4-3-5-27(30)36;1-2/h3-9,18,20,23H,10-17,19H2,1-2H3,(H,40,47);1-2H3.
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane?
3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane has a molecular weight of 684.75 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane is sourced from PubChem (CID 143596905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).