N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

C29H26F5N5O3S — CID 146385985

IUPACN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)c1ccc2c(c1)CN(C(=O)C1CC1(F)F)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C29H26F5N5O3S/c1-43(42)21-8-9-22-17(10-21)15-39(26(41)23-11-28(23,30)31)24(22)25(40)37-19-12-35-27(36-13-19)38(20-6-7-20)14-16-2-4-18(5-3-16)29(32,33)34/h2-5,8-10,12-13,20,23-24H,6-7,11,14-15H2,1H3,(H,37,40)
InChIKeyMAOBZNWBJRDCCB-UHFFFAOYSA-N
MW619.62 g/mol
LogP5.08
Rot. Bonds8

About N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385985) has the molecular formula C29H26F5N5O3S and a molecular weight of 619.62 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146385985
Molecular FormulaC29H26F5N5O3S
Molecular Weight619.62 g/mol
Exact Mass619.17
IUPAC NameN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)c1ccc2c(c1)CN(C(=O)C1CC1(F)F)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C29H26F5N5O3S/c1-43(42)21-8-9-22-17(10-21)15-39(26(41)23-11-28(23,30)31)24(22)25(40)37-19-12-35-27(36-13-19)38(20-6-7-20)14-16-2-4-18(5-3-16)29(32,33)34/h2-5,8-10,12-13,20,23-24H,6-7,11,14-15H2,1H3,(H,37,40)
InChIKeyMAOBZNWBJRDCCB-UHFFFAOYSA-N
XLogP5.08
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (CID 146385985) is N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is CS(=O)c1ccc2c(c1)CN(C(=O)C1CC1(F)F)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1.
What is the InChIKey of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is MAOBZNWBJRDCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N5O3S/c1-43(42)21-8-9-22-17(10-21)15-39(26(41)23-11-28(23,30)31)24(22)25(40)37-19-12-35-27(36-13-19)38(20-6-7-20)14-16-2-4-18(5-3-16)29(32,33)34/h2-5,8-10,12-13,20,23-24H,6-7,11,14-15H2,1H3,(H,37,40).
What are the key properties of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 619.62 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2,2-difluorocyclopropanecarbonyl)-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).