4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine

C26H31N5O2S — CID 68971600

IUPAC4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1(N)CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H31N5O2S/c1-18(2)26(27)11-9-19(10-12-26)20-13-23-24(21-15-29-30(3)16-21)17-31(25(23)28-14-20)34(32,33)22-7-5-4-6-8-22/h4-8,13-19H,9-12,27H2,1-3H3
InChIKeyKBJAKIUJAPCLHR-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.68
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine

4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine (PubChem CID 68971600) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
PubChem CID68971600
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1(N)CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H31N5O2S/c1-18(2)26(27)11-9-19(10-12-26)20-13-23-24(21-15-29-30(3)16-21)17-31(25(23)28-14-20)34(32,33)22-7-5-4-6-8-22/h4-8,13-19H,9-12,27H2,1-3H3
InChIKeyKBJAKIUJAPCLHR-UHFFFAOYSA-N
XLogP4.68
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine (CID 68971600) is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine is CC(C)C1(N)CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine?
The InChIKey is KBJAKIUJAPCLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-18(2)26(27)11-9-19(10-12-26)20-13-23-24(21-15-29-30(3)16-21)17-31(25(23)28-14-20)34(32,33)22-7-5-4-6-8-22/h4-8,13-19H,9-12,27H2,1-3H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine?
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine has a molecular weight of 477.63 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 68971600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).