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

C26H26F3N5O2S — CID 146385993

IUPACN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCN1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C26H26F3N5O2S/c1-33-15-17-11-21(37(2)36)9-10-22(17)23(33)24(35)32-19-12-30-25(31-13-19)34(20-7-8-20)14-16-3-5-18(6-4-16)26(27,28)29/h3-6,9-13,20,23H,7-8,14-15H2,1-2H3,(H,32,35)
InChIKeyDYAVUQJQTZHDJQ-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.53
Rot. Bonds7

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

N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385993) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146385993
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC NameN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCN1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C26H26F3N5O2S/c1-33-15-17-11-21(37(2)36)9-10-22(17)23(33)24(35)32-19-12-30-25(31-13-19)34(20-7-8-20)14-16-3-5-18(6-4-16)26(27,28)29/h3-6,9-13,20,23H,7-8,14-15H2,1-2H3,(H,32,35)
InChIKeyDYAVUQJQTZHDJQ-UHFFFAOYSA-N
XLogP4.53
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (CID 146385993) is N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-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-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is CN1Cc2cc(S(C)=O)ccc2C1C(=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-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is DYAVUQJQTZHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-33-15-17-11-21(37(2)36)9-10-22(17)23(33)24(35)32-19-12-30-25(31-13-19)34(20-7-8-20)14-16-3-5-18(6-4-16)26(27,28)29/h3-6,9-13,20,23H,7-8,14-15H2,1-2H3,(H,32,35).
What are the key properties of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.53, 7 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-methyl-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).