(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine

C28H33N5O3S — CID 59238727

IUPAC(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H33N5O3S/c1-20-19-36-13-12-32(20)24-10-8-21(9-11-24)22-14-26-27(23-16-30-31(2)17-23)18-33(28(26)29-15-22)37(34,35)25-6-4-3-5-7-25/h3-7,14-18,20-21,24H,8-13,19H2,1-2H3/t20-,21?,24?/m0/s1
InChIKeyPXATZHVRBYJMSH-MFMCRYCZSA-N
MW519.67 g/mol
LogP4.42
Rot. Bonds5

About (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine

(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine (PubChem CID 59238727) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine
PubChem CID59238727
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H33N5O3S/c1-20-19-36-13-12-32(20)24-10-8-21(9-11-24)22-14-26-27(23-16-30-31(2)17-23)18-33(28(26)29-15-22)37(34,35)25-6-4-3-5-7-25/h3-7,14-18,20-21,24H,8-13,19H2,1-2H3/t20-,21?,24?/m0/s1
InChIKeyPXATZHVRBYJMSH-MFMCRYCZSA-N
XLogP4.42
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine (CID 59238727) is (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine is C[C@H]1COCCN1C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine?
The InChIKey is PXATZHVRBYJMSH-MFMCRYCZSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-20-19-36-13-12-32(20)24-10-8-21(9-11-24)22-14-26-27(23-16-30-31(2)17-23)18-33(28(26)29-15-22)37(34,35)25-6-4-3-5-7-25/h3-7,14-18,20-21,24H,8-13,19H2,1-2H3/t20-,21?,24?/m0/s1.
What are the key properties of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine?
(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine has a molecular weight of 519.67 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine is sourced from PubChem (CID 59238727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).