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

C25H27ClN4O3S — CID 118282311

IUPAC(7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(Cl)cn1
InChIInChI=1S/C25H27ClN4O3S/c1-16(2)24-23-19(14-30(24)15-21-7-6-20(26)13-27-21)10-18(12-28-23)25(31)29-11-17-4-8-22(9-5-17)34(3,32)33/h4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyIFLKUDWBOLJUTP-DEOSSOPVSA-N
MW499.04 g/mol
LogP4.18
Rot. Bonds7

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

(7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282311) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282311
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name(7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(Cl)cn1
InChIInChI=1S/C25H27ClN4O3S/c1-16(2)24-23-19(14-30(24)15-21-7-6-20(26)13-27-21)10-18(12-28-23)25(31)29-11-17-4-8-22(9-5-17)34(3,32)33/h4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyIFLKUDWBOLJUTP-DEOSSOPVSA-N
XLogP4.18
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-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)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282311) is (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(Cl)cn1.
What is the InChIKey of (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is IFLKUDWBOLJUTP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-16(2)24-23-19(14-30(24)15-21-7-6-20(26)13-27-21)10-18(12-28-23)25(31)29-11-17-4-8-22(9-5-17)34(3,32)33/h4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,29,31)/t24-/m0/s1.
What are the key properties of (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 499.04 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[(5-chloro-2-pyridinyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).