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

C25H28F3N5O3S — CID 118282410

IUPAC(7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)n1cc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cn1
InChIInChI=1S/C25H28F3N5O3S/c1-4-37(35,36)33-14-18(11-31-33)10-30-24(34)19-9-20-15-32(23(16(2)3)22(20)29-12-19)13-17-5-7-21(8-6-17)25(26,27)28/h5-9,11-12,14,16,23H,4,10,13,15H2,1-3H3,(H,30,34)/t23-/m0/s1
InChIKeyMEJOZMLFUHRQHR-QHCPKHFHSA-N
MW535.59 g/mol
LogP4.14
Rot. Bonds8

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

(7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282410) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282410
Molecular FormulaC25H28F3N5O3S
Molecular Weight535.59 g/mol
Exact Mass535.19
IUPAC Name(7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)n1cc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cn1
InChIInChI=1S/C25H28F3N5O3S/c1-4-37(35,36)33-14-18(11-31-33)10-30-24(34)19-9-20-15-32(23(16(2)3)22(20)29-12-19)13-17-5-7-21(8-6-17)25(26,27)28/h5-9,11-12,14,16,23H,4,10,13,15H2,1-3H3,(H,30,34)/t23-/m0/s1
InChIKeyMEJOZMLFUHRQHR-QHCPKHFHSA-N
XLogP4.14
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 122188587
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CID 91937378
CID 91937378
CID 118393478
CID 118393478
CID 138703920
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CID 71602070
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CID 137647292
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CID 71555066
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CID 91937353
CID 91937353

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282410) is (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)n1cc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cn1.
What is the InChIKey of (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is MEJOZMLFUHRQHR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-4-37(35,36)33-14-18(11-31-33)10-30-24(34)19-9-20-15-32(23(16(2)3)22(20)29-12-19)13-17-5-7-21(8-6-17)25(26,27)28/h5-9,11-12,14,16,23H,4,10,13,15H2,1-3H3,(H,30,34)/t23-/m0/s1.
What are the key properties of (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).