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

C21H23F2N3O3S — CID 71727572

IUPACN-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCC(F)(F)CC2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C21H23F2N3O3S/c22-21(23)8-5-19(6-9-21)30(28,29)18-3-1-15(2-4-18)11-25-20(27)26-13-16-7-10-24-12-17(16)14-26/h1-4,7,10,12,19H,5-6,8-9,11,13-14H2,(H,25,27)
InChIKeyLXEQFLOYTCPTOE-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.66
Rot. Bonds4

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

N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71727572) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71727572
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC NameN-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCC(F)(F)CC2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C21H23F2N3O3S/c22-21(23)8-5-19(6-9-21)30(28,29)18-3-1-15(2-4-18)11-25-20(27)26-13-16-7-10-24-12-17(16)14-26/h1-4,7,10,12,19H,5-6,8-9,11,13-14H2,(H,25,27)
InChIKeyLXEQFLOYTCPTOE-UHFFFAOYSA-N
XLogP3.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71727572) is N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)C2CCC(F)(F)CC2)cc1)N1Cc2ccncc2C1.
What is the InChIKey of N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is LXEQFLOYTCPTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c22-21(23)8-5-19(6-9-21)30(28,29)18-3-1-15(2-4-18)11-25-20(27)26-13-16-7-10-24-12-17(16)14-26/h1-4,7,10,12,19H,5-6,8-9,11,13-14H2,(H,25,27).
What are the key properties of N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,4-difluorocyclohexyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).