N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C20H22N6O3S — CID 71726624

IUPACN-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)nc2)cn1
InChIInChI=1S/C20H22N6O3S/c1-14(2)26-13-19(10-24-26)30(28,29)18-4-3-17(22-9-18)8-23-20(27)25-11-15-5-6-21-7-16(15)12-25/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,23,27)
InChIKeyMHHLNGWHPOEAAA-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.31
Rot. Bonds5

About N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71726624) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71726624
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)nc2)cn1
InChIInChI=1S/C20H22N6O3S/c1-14(2)26-13-19(10-24-26)30(28,29)18-4-3-17(22-9-18)8-23-20(27)25-11-15-5-6-21-7-16(15)12-25/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,23,27)
InChIKeyMHHLNGWHPOEAAA-UHFFFAOYSA-N
XLogP2.31
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71726624) is N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)nc2)cn1.
What is the InChIKey of N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is MHHLNGWHPOEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-14(2)26-13-19(10-24-26)30(28,29)18-4-3-17(22-9-18)8-23-20(27)25-11-15-5-6-21-7-16(15)12-25/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71726624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).