N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

C34H28F5N5O6S2 — CID 175046552

IUPACN-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1c(-c2ccc(NC(=O)NC3CC3)cc2)sc2c1c(=O)n(-c1ccc(S(C)(=O)=O)cc1)c(=O)n2Cc1c(F)cccc1F)C(=O)C(F)(F)F
InChIInChI=1S/C34H28F5N5O6S2/c1-42(31(46)34(37,38)39)16-24-27-29(45)44(21-12-14-22(15-13-21)52(2,49)50)33(48)43(17-23-25(35)4-3-5-26(23)36)30(27)51-28(24)18-6-8-19(9-7-18)40-32(47)41-20-10-11-20/h3-9,12-15,20H,10-11,16-17H2,1-2H3,(H2,40,41,47)
InChIKeyDMGOEKOZXLFXDL-UHFFFAOYSA-N
MW761.75 g/mol
LogP5.42
Rot. Bonds9

About N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 175046552) has the molecular formula C34H28F5N5O6S2 and a molecular weight of 761.75 g/mol. Its IUPAC name is N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID175046552
Molecular FormulaC34H28F5N5O6S2
Molecular Weight761.75 g/mol
Exact Mass761.14
IUPAC NameN-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(Cc1c(-c2ccc(NC(=O)NC3CC3)cc2)sc2c1c(=O)n(-c1ccc(S(C)(=O)=O)cc1)c(=O)n2Cc1c(F)cccc1F)C(=O)C(F)(F)F
InChIInChI=1S/C34H28F5N5O6S2/c1-42(31(46)34(37,38)39)16-24-27-29(45)44(21-12-14-22(15-13-21)52(2,49)50)33(48)43(17-23-25(35)4-3-5-26(23)36)30(27)51-28(24)18-6-8-19(9-7-18)40-32(47)41-20-10-11-20/h3-9,12-15,20H,10-11,16-17H2,1-2H3,(H2,40,41,47)
InChIKeyDMGOEKOZXLFXDL-UHFFFAOYSA-N
XLogP5.42
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.75
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (CID 175046552) is N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is CN(Cc1c(-c2ccc(NC(=O)NC3CC3)cc2)sc2c1c(=O)n(-c1ccc(S(C)(=O)=O)cc1)c(=O)n2Cc1c(F)cccc1F)C(=O)C(F)(F)F.
What is the InChIKey of N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is DMGOEKOZXLFXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F5N5O6S2/c1-42(31(46)34(37,38)39)16-24-27-29(45)44(21-12-14-22(15-13-21)52(2,49)50)33(48)43(17-23-25(35)4-3-5-26(23)36)30(27)51-28(24)18-6-8-19(9-7-18)40-32(47)41-20-10-11-20/h3-9,12-15,20H,10-11,16-17H2,1-2H3,(H2,40,41,47).
What are the key properties of N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 761.75 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-(cyclopropylcarbamoylamino)phenyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 175046552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).