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

C25H26F3N5O3S — CID 118282300

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc(C(F)(F)F)cn2)[C@H]3C(C)C)cc1
InChIInChI=1S/C25H26F3N5O3S/c1-4-37(35,36)20-7-5-16(6-8-20)10-30-23(34)17-9-18-14-33(22(15(2)3)21(18)29-11-17)24-31-12-19(13-32-24)25(26,27)28/h5-9,11-13,15,22H,4,10,14H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyMXZGSNLJYUHJQL-QFIPXVFZSA-N
MW533.58 g/mol
LogP4.33
Rot. Bonds7

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

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282300) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282300
Molecular FormulaC25H26F3N5O3S
Molecular Weight533.58 g/mol
Exact Mass533.17
IUPAC Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc(C(F)(F)F)cn2)[C@H]3C(C)C)cc1
InChIInChI=1S/C25H26F3N5O3S/c1-4-37(35,36)20-7-5-16(6-8-20)10-30-23(34)17-9-18-14-33(22(15(2)3)21(18)29-11-17)24-31-12-19(13-32-24)25(26,27)28/h5-9,11-13,15,22H,4,10,14H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyMXZGSNLJYUHJQL-QFIPXVFZSA-N
XLogP4.33
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282300) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-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-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc(C(F)(F)F)cn2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is MXZGSNLJYUHJQL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-4-37(35,36)20-7-5-16(6-8-20)10-30-23(34)17-9-18-14-33(22(15(2)3)21(18)29-11-17)24-31-12-19(13-32-24)25(26,27)28/h5-9,11-13,15,22H,4,10,14H2,1-3H3,(H,30,34)/t22-/m0/s1.
What are the key properties of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.33, 7 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-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).