(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C26H28F3N5O3S — CID 118282315

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2cnc(C(F)(F)F)nc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C26H28F3N5O3S/c1-4-38(36,37)21-7-5-17(6-8-21)10-31-24(35)19-9-20-15-34(23(16(2)3)22(20)30-13-19)14-18-11-32-25(33-12-18)26(27,28)29/h5-9,11-13,16,23H,4,10,14-15H2,1-3H3,(H,31,35)/t23-/m0/s1
InChIKeyHGPPLIDBEGMXBA-QHCPKHFHSA-N
MW547.60 g/mol
LogP4.33
Rot. Bonds8

About (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282315) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282315
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2cnc(C(F)(F)F)nc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C26H28F3N5O3S/c1-4-38(36,37)21-7-5-17(6-8-21)10-31-24(35)19-9-20-15-34(23(16(2)3)22(20)30-13-19)14-18-11-32-25(33-12-18)26(27,28)29/h5-9,11-13,16,23H,4,10,14-15H2,1-3H3,(H,31,35)/t23-/m0/s1
InChIKeyHGPPLIDBEGMXBA-QHCPKHFHSA-N
XLogP4.33
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282315) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2cnc(C(F)(F)F)nc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is HGPPLIDBEGMXBA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-4-38(36,37)21-7-5-17(6-8-21)10-31-24(35)19-9-20-15-34(23(16(2)3)22(20)30-13-19)14-18-11-32-25(33-12-18)26(27,28)29/h5-9,11-13,16,23H,4,10,14-15H2,1-3H3,(H,31,35)/t23-/m0/s1.
What are the key properties of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).