N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H20N4O3S — CID 71727461

IUPACN-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIInChI=1S/C21H20N4O3S/c1-15-2-5-20(12-23-15)29(27,28)19-6-3-16(4-7-19)10-24-21(26)25-13-17-8-9-22-11-18(17)14-25/h2-9,11-12H,10,13-14H2,1H3,(H,24,26)
InChIKeyAXOSMMGWCJFHKI-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.84
Rot. Bonds4

About N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71727461) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71727461
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIInChI=1S/C21H20N4O3S/c1-15-2-5-20(12-23-15)29(27,28)19-6-3-16(4-7-19)10-24-21(26)25-13-17-8-9-22-11-18(17)14-25/h2-9,11-12H,10,13-14H2,1H3,(H,24,26)
InChIKeyAXOSMMGWCJFHKI-UHFFFAOYSA-N
XLogP2.84
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71727461) is N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1.
What is the InChIKey of N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is AXOSMMGWCJFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-2-5-20(12-23-15)29(27,28)19-6-3-16(4-7-19)10-24-21(26)25-13-17-8-9-22-11-18(17)14-25/h2-9,11-12H,10,13-14H2,1H3,(H,24,26).
What are the key properties of N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-methyl-3-pyridinyl)sulfonyl]phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).