2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

C27H26F3N5O3S — CID 146386002

IUPAC2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1ccc(N(Cc2ccc(C(F)(F)F)cn2)C2CC2)nc1
InChIInChI=1S/C27H26F3N5O3S/c1-16(36)34-14-17-11-22(39(2)38)8-9-23(17)25(34)26(37)33-19-5-10-24(32-13-19)35(21-6-7-21)15-20-4-3-18(12-31-20)27(28,29)30/h3-5,8-13,21,25H,6-7,14-15H2,1-2H3,(H,33,37)
InChIKeyQCERFNVNNNIWQE-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.44
Rot. Bonds7

About 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146386002) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146386002
Molecular FormulaC27H26F3N5O3S
Molecular Weight557.60 g/mol
Exact Mass557.17
IUPAC Name2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1ccc(N(Cc2ccc(C(F)(F)F)cn2)C2CC2)nc1
InChIInChI=1S/C27H26F3N5O3S/c1-16(36)34-14-17-11-22(39(2)38)8-9-23(17)25(34)26(37)33-19-5-10-24(32-13-19)35(21-6-7-21)15-20-4-3-18(12-31-20)27(28,29)30/h3-5,8-13,21,25H,6-7,14-15H2,1-2H3,(H,33,37)
InChIKeyQCERFNVNNNIWQE-UHFFFAOYSA-N
XLogP4.44
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 146386055
2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
CID 142495500
N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane
CID 153404131
(1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 146385986
2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 166846821
CID 162610434
CID 162610434
2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224532
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 153079091
N-methyl-N-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 71977898
4-N-ethyl-4-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1,4-diamine
CID 79111698
1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 130343091
CID 142495493
CID 142495493

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (CID 146386002) is 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1ccc(N(Cc2ccc(C(F)(F)F)cn2)C2CC2)nc1.
What is the InChIKey of 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is QCERFNVNNNIWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-16(36)34-14-17-11-22(39(2)38)8-9-23(17)25(34)26(37)33-19-5-10-24(32-13-19)35(21-6-7-21)15-20-4-3-18(12-31-20)27(28,29)30/h3-5,8-13,21,25H,6-7,14-15H2,1-2H3,(H,33,37).
What are the key properties of 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146386002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).