2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol

C50H66N10O4S — CID 157165611

IUPAC2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol
SMILESCCCN(CCO)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.CCCN(CCO)C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H35N5O3S.C22H31N5O/c1-3-13-32(14-15-34)24-11-9-21(10-12-24)22-16-26-27(23-18-30-31(2)19-23)20-33(28(26)29-17-22)37(35,36)25-7-5-4-6-8-25;1-3-8-27(9-10-28)19-6-4-16(5-7-19)17-11-20-21(14-24-22(20)23-12-17)18-13-25-26(2)15-18/h4-8,16-21,24,34H,3,9-15H2,1-2H3;11-16,19,28H,3-10H2,1-2H3,(H,23,24)
InChIKeyAMWIHFJDSAZDNV-UHFFFAOYSA-N
MW903.21 g/mol
LogP8.10
Rot. Bonds16

About 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol

2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol (PubChem CID 157165611) has the molecular formula C50H66N10O4S and a molecular weight of 903.21 g/mol. Its IUPAC name is 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol
PubChem CID157165611
Molecular FormulaC50H66N10O4S
Molecular Weight903.21 g/mol
Exact Mass902.50
IUPAC Name2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol
SMILESCCCN(CCO)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.CCCN(CCO)C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H35N5O3S.C22H31N5O/c1-3-13-32(14-15-34)24-11-9-21(10-12-24)22-16-26-27(23-18-30-31(2)19-23)20-33(28(26)29-17-22)37(35,36)25-7-5-4-6-8-25;1-3-8-27(9-10-28)19-6-4-16(5-7-19)17-11-20-21(14-24-22(20)23-12-17)18-13-25-26(2)15-18/h4-8,16-21,24,34H,3,9-15H2,1-2H3;11-16,19,28H,3-10H2,1-2H3,(H,23,24)
InChIKeyAMWIHFJDSAZDNV-UHFFFAOYSA-N
XLogP8.10
TPSA163.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.21
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol with MolForge

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Related Compounds

4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 158870015
5-[4-(azetidin-1-yl)cyclohexyl]-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238703
4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59238624
1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
CID 68971600
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
CID 59238682
[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]methanol
CID 143731787
(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine
CID 59238727
bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;methanol;1-methylpiperazine;hydrochloride
CID 159412562
5-(4-ethenylcyclohexyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 147382339
bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;(3R)-3-fluoropyrrolidine;methane;hydrochloride
CID 159711764
3-(1-methylpyrazol-4-yl)-5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridine
CID 25024002

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol?
The IUPAC name of 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol (CID 157165611) is 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol.
What is the SMILES notation for 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol?
The canonical SMILES for 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol is CCCN(CCO)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.CCCN(CCO)C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol?
The InChIKey is AMWIHFJDSAZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S.C22H31N5O/c1-3-13-32(14-15-34)24-11-9-21(10-12-24)22-16-26-27(23-18-30-31(2)19-23)20-33(28(26)29-17-22)37(35,36)25-7-5-4-6-8-25;1-3-8-27(9-10-28)19-6-4-16(5-7-19)17-11-20-21(14-24-22(20)23-12-17)18-13-25-26(2)15-18/h4-8,16-21,24,34H,3,9-15H2,1-2H3;11-16,19,28H,3-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol?
2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol has a molecular weight of 903.21 g/mol, XLogP of 8.10, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol is sourced from PubChem (CID 157165611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).