9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine

C24H19FN6S — CID 126565422

IUPAC9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine
SMILESCn1cc(-c2ccc3c(n2)C(c2cc4c(-c5ccc(F)s5)cncc4[nH]2)=NCCC3)cn1
InChIInChI=1S/C24H19FN6S/c1-31-13-15(10-28-31)18-5-4-14-3-2-8-27-24(23(14)30-18)19-9-16-17(11-26-12-20(16)29-19)21-6-7-22(25)32-21/h4-7,9-13,29H,2-3,8H2,1H3
InChIKeyGVDIURKHHHOSJK-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.01
Rot. Bonds3

About 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine

9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine (PubChem CID 126565422) has the molecular formula C24H19FN6S and a molecular weight of 442.52 g/mol. Its IUPAC name is 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine.

Molecular Properties

Compound Name9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine
PubChem CID126565422
Molecular FormulaC24H19FN6S
Molecular Weight442.52 g/mol
Exact Mass442.14
IUPAC Name9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine
SMILESCn1cc(-c2ccc3c(n2)C(c2cc4c(-c5ccc(F)s5)cncc4[nH]2)=NCCC3)cn1
InChIInChI=1S/C24H19FN6S/c1-31-13-15(10-28-31)18-5-4-14-3-2-8-27-24(23(14)30-18)19-9-16-17(11-26-12-20(16)29-19)21-6-7-22(25)32-21/h4-7,9-13,29H,2-3,8H2,1H3
InChIKeyGVDIURKHHHOSJK-UHFFFAOYSA-N
XLogP5.01
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine?
The IUPAC name of 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine (CID 126565422) is 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine.
What is the SMILES notation for 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine?
The canonical SMILES for 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine is Cn1cc(-c2ccc3c(n2)C(c2cc4c(-c5ccc(F)s5)cncc4[nH]2)=NCCC3)cn1.
What is the InChIKey of 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine?
The InChIKey is GVDIURKHHHOSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6S/c1-31-13-15(10-28-31)18-5-4-14-3-2-8-27-24(23(14)30-18)19-9-16-17(11-26-12-20(16)29-19)21-6-7-22(25)32-21/h4-7,9-13,29H,2-3,8H2,1H3.
What are the key properties of 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine?
9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine has a molecular weight of 442.52 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrido[2,3-c]azepine is sourced from PubChem (CID 126565422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).