(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H30F3N5O4S — CID 118282304

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc([C@H](C)O)c(C(F)(F)F)n2)[C@H]3C(C)C)cc1
InChIInChI=1S/C27H30F3N5O4S/c1-5-40(38,39)20-8-6-17(7-9-20)11-32-25(37)18-10-19-14-35(23(15(2)3)22(19)31-12-18)26-33-13-21(16(4)36)24(34-26)27(28,29)30/h6-10,12-13,15-16,23,36H,5,11,14H2,1-4H3,(H,32,37)/t16-,23-/m0/s1
InChIKeyNVYYZQBOGNLHJY-HJPURHCSSA-N
MW577.63 g/mol
LogP4.38
Rot. Bonds8

About (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282304) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282304
Molecular FormulaC27H30F3N5O4S
Molecular Weight577.63 g/mol
Exact Mass577.20
IUPAC Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc([C@H](C)O)c(C(F)(F)F)n2)[C@H]3C(C)C)cc1
InChIInChI=1S/C27H30F3N5O4S/c1-5-40(38,39)20-8-6-17(7-9-20)11-32-25(37)18-10-19-14-35(23(15(2)3)22(19)31-12-18)26-33-13-21(16(4)36)24(34-26)27(28,29)30/h6-10,12-13,15-16,23,36H,5,11,14H2,1-4H3,(H,32,37)/t16-,23-/m0/s1
InChIKeyNVYYZQBOGNLHJY-HJPURHCSSA-N
XLogP4.38
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282304) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2ncc([C@H](C)O)c(C(F)(F)F)n2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is NVYYZQBOGNLHJY-HJPURHCSSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c1-5-40(38,39)20-8-6-17(7-9-20)11-32-25(37)18-10-19-14-35(23(15(2)3)22(19)31-12-18)26-33-13-21(16(4)36)24(34-26)27(28,29)30/h6-10,12-13,15-16,23,36H,5,11,14H2,1-4H3,(H,32,37)/t16-,23-/m0/s1.
What are the key properties of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).