5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C22H22F2N4O — CID 155354732

IUPAC5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESO=C(NC1CCC12CCCC2)c1nc(Nc2cc(F)cc(F)c2)cc2cc[nH]c12
InChIInChI=1S/C22H22F2N4O/c23-14-10-15(24)12-16(11-14)26-18-9-13-4-8-25-19(13)20(28-18)21(29)27-17-3-7-22(17)5-1-2-6-22/h4,8-12,17,25H,1-3,5-7H2,(H,26,28)(H,27,29)
InChIKeyYKZQFFWSCLGSDH-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.04
Rot. Bonds4

About 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 155354732) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID155354732
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESO=C(NC1CCC12CCCC2)c1nc(Nc2cc(F)cc(F)c2)cc2cc[nH]c12
InChIInChI=1S/C22H22F2N4O/c23-14-10-15(24)12-16(11-14)26-18-9-13-4-8-25-19(13)20(28-18)21(29)27-17-3-7-22(17)5-1-2-6-22/h4,8-12,17,25H,1-3,5-7H2,(H,26,28)(H,27,29)
InChIKeyYKZQFFWSCLGSDH-UHFFFAOYSA-N
XLogP5.04
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 155354732) is 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is O=C(NC1CCC12CCCC2)c1nc(Nc2cc(F)cc(F)c2)cc2cc[nH]c12.
What is the InChIKey of 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is YKZQFFWSCLGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c23-14-10-15(24)12-16(11-14)26-18-9-13-4-8-25-19(13)20(28-18)21(29)27-17-3-7-22(17)5-1-2-6-22/h4,8-12,17,25H,1-3,5-7H2,(H,26,28)(H,27,29).
What are the key properties of 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoroanilino)-N-spiro[3.4]octan-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 155354732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).