N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H17F2N3O3S — CID 71727359

IUPACN-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C21H17F2N3O3S/c22-17-7-18(23)9-20(8-17)30(28,29)19-3-1-14(2-4-19)10-25-21(27)26-12-15-5-6-24-11-16(15)13-26/h1-9,11H,10,12-13H2,(H,25,27)
InChIKeyIYTYHTGEWDKBRN-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.42
Rot. Bonds4

About N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71727359) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71727359
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC NameN-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C21H17F2N3O3S/c22-17-7-18(23)9-20(8-17)30(28,29)19-3-1-14(2-4-19)10-25-21(27)26-12-15-5-6-24-11-16(15)13-26/h1-9,11H,10,12-13H2,(H,25,27)
InChIKeyIYTYHTGEWDKBRN-UHFFFAOYSA-N
XLogP3.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71727359) is N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)N1Cc2ccncc2C1.
What is the InChIKey of N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is IYTYHTGEWDKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c22-17-7-18(23)9-20(8-17)30(28,29)19-3-1-14(2-4-19)10-25-21(27)26-12-15-5-6-24-11-16(15)13-26/h1-9,11H,10,12-13H2,(H,25,27).
What are the key properties of N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).