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

C27H33N5O2S — CID 68969380

IUPAC4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine
SMILESCCC(c1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1)C1CCC(C)(N)CC1
InChIInChI=1S/C27H33N5O2S/c1-4-23(19-10-12-27(2,28)13-11-19)20-14-24-25(21-16-30-31(3)17-21)18-32(26(24)29-15-20)35(33,34)22-8-6-5-7-9-22/h5-9,14-19,23H,4,10-13,28H2,1-3H3
InChIKeyNCWDZTQVYHJXMS-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.07
Rot. Bonds6

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

4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine (PubChem CID 68969380) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine
PubChem CID68969380
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine
SMILESCCC(c1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1)C1CCC(C)(N)CC1
InChIInChI=1S/C27H33N5O2S/c1-4-23(19-10-12-27(2,28)13-11-19)20-14-24-25(21-16-30-31(3)17-21)18-32(26(24)29-15-20)35(33,34)22-8-6-5-7-9-22/h5-9,14-19,23H,4,10-13,28H2,1-3H3
InChIKeyNCWDZTQVYHJXMS-UHFFFAOYSA-N
XLogP5.07
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine?
The IUPAC name of 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine (CID 68969380) is 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine?
The canonical SMILES for 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine is CCC(c1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1)C1CCC(C)(N)CC1.
What is the InChIKey of 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine?
The InChIKey is NCWDZTQVYHJXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-4-23(19-10-12-27(2,28)13-11-19)20-14-24-25(21-16-30-31(3)17-21)18-32(26(24)29-15-20)35(33,34)22-8-6-5-7-9-22/h5-9,14-19,23H,4,10-13,28H2,1-3H3.
What are the key properties of 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine?
4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine has a molecular weight of 491.66 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]propyl]-1-methylcyclohexan-1-amine is sourced from PubChem (CID 68969380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).