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

C27H30FN3O3S — CID 118282299

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C27H30FN3O3S/c1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21/h5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeyVLWVPKJQIYXNMT-SANMLTNESA-N
MW495.62 g/mol
LogP4.66
Rot. Bonds8

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

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282299) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282299
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C27H30FN3O3S/c1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21/h5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeyVLWVPKJQIYXNMT-SANMLTNESA-N
XLogP4.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}indolizine-6-Carboxamide
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[2-(3,4-Difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
CID 11663033
N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
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N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 68277248
N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 68277544

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282299) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(F)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is VLWVPKJQIYXNMT-SANMLTNESA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-4-35(33,34)24-11-7-19(8-12-24)14-30-27(32)21-13-22-17-31(16-20-5-9-23(28)10-6-20)26(18(2)3)25(22)29-15-21/h5-13,15,18,26H,4,14,16-17H2,1-3H3,(H,30,32)/t26-/m0/s1.
What are the key properties of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[(4-fluorophenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).