6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C21H16F2N4O3S — CID 71727805

IUPAC6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESNc1cc2[nH]c(C(=O)NCc3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc3)cc2cn1
InChIInChI=1S/C21H16F2N4O3S/c22-14-6-15(23)8-17(7-14)31(29,30)16-3-1-12(2-4-16)10-26-21(28)19-5-13-11-25-20(24)9-18(13)27-19/h1-9,11,27H,10H2,(H2,24,25)(H,26,28)
InChIKeyMSPWJLUVCJZGRW-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.19
Rot. Bonds5

About 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 71727805) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID71727805
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESNc1cc2[nH]c(C(=O)NCc3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc3)cc2cn1
InChIInChI=1S/C21H16F2N4O3S/c22-14-6-15(23)8-17(7-14)31(29,30)16-3-1-12(2-4-16)10-26-21(28)19-5-13-11-25-20(24)9-18(13)27-19/h1-9,11,27H,10H2,(H2,24,25)(H,26,28)
InChIKeyMSPWJLUVCJZGRW-UHFFFAOYSA-N
XLogP3.19
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 71727805) is 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is Nc1cc2[nH]c(C(=O)NCc3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc3)cc2cn1.
What is the InChIKey of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is MSPWJLUVCJZGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c22-14-6-15(23)8-17(7-14)31(29,30)16-3-1-12(2-4-16)10-26-21(28)19-5-13-11-25-20(24)9-18(13)27-19/h1-9,11,27H,10H2,(H2,24,25)(H,26,28).
What are the key properties of 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).