7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine

C27H29N5O2S — CID 59238600

IUPAC7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine
SMILESCNC1CC2C=C(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC(C2)C1
InChIInChI=1S/C27H29N5O2S/c1-28-23-11-18-8-19(12-23)10-20(9-18)21-13-25-26(22-15-30-31(2)16-22)17-32(27(25)29-14-21)35(33,34)24-6-4-3-5-7-24/h3-7,9,13-19,23,28H,8,10-12H2,1-2H3
InChIKeyKHKGIDXIOIJIMC-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.47
Rot. Bonds5

About 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine

7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine (PubChem CID 59238600) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine.

Molecular Properties

Compound Name7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine
PubChem CID59238600
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine
SMILESCNC1CC2C=C(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC(C2)C1
InChIInChI=1S/C27H29N5O2S/c1-28-23-11-18-8-19(12-23)10-20(9-18)21-13-25-26(22-15-30-31(2)16-22)17-32(27(25)29-14-21)35(33,34)24-6-4-3-5-7-24/h3-7,9,13-19,23,28H,8,10-12H2,1-2H3
InChIKeyKHKGIDXIOIJIMC-UHFFFAOYSA-N
XLogP4.47
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine?
The IUPAC name of 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine (CID 59238600) is 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine.
What is the SMILES notation for 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine?
The canonical SMILES for 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine is CNC1CC2C=C(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC(C2)C1.
What is the InChIKey of 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine?
The InChIKey is KHKGIDXIOIJIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-28-23-11-18-8-19(12-23)10-20(9-18)21-13-25-26(22-15-30-31(2)16-22)17-32(27(25)29-14-21)35(33,34)24-6-4-3-5-7-24/h3-7,9,13-19,23,28H,8,10-12H2,1-2H3.
What are the key properties of 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine?
7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine has a molecular weight of 487.63 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylbicyclo[3.3.1]non-6-en-3-amine is sourced from PubChem (CID 59238600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).