4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine

C48H62N10O4S — CID 157072847

IUPAC4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCOCCN(C)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.COCCN(C)C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H33N5O3S.C21H29N5O/c1-30(13-14-35-3)23-11-9-20(10-12-23)21-15-25-26(22-17-29-31(2)18-22)19-32(27(25)28-16-21)36(33,34)24-7-5-4-6-8-24;1-25(8-9-27-3)18-6-4-15(5-7-18)16-10-19-20(13-23-21(19)22-11-16)17-12-24-26(2)14-17/h4-8,15-20,23H,9-14H2,1-3H3;10-15,18H,4-9H2,1-3H3,(H,22,23)
InChIKeyACQDJSULBNLADF-UHFFFAOYSA-N
MW875.16 g/mol
LogP7.85
Rot. Bonds14

About 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine

4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine (PubChem CID 157072847) has the molecular formula C48H62N10O4S and a molecular weight of 875.16 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
PubChem CID157072847
Molecular FormulaC48H62N10O4S
Molecular Weight875.16 g/mol
Exact Mass874.47
IUPAC Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCOCCN(C)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.COCCN(C)C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H33N5O3S.C21H29N5O/c1-30(13-14-35-3)23-11-9-20(10-12-23)21-15-25-26(22-17-29-31(2)18-22)19-32(27(25)28-16-21)36(33,34)24-7-5-4-6-8-24;1-25(8-9-27-3)18-6-4-15(5-7-18)16-10-19-20(13-23-21(19)22-11-16)17-12-24-26(2)14-17/h4-8,15-20,23H,9-14H2,1-3H3;10-15,18H,4-9H2,1-3H3,(H,22,23)
InChIKeyACQDJSULBNLADF-UHFFFAOYSA-N
XLogP7.85
TPSA141.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.16
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine with MolForge

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Related Compounds

4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 24875373
1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617
1-(benzenesulfonyl)-5-[4-[(3S)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238642
4-[4-[1-(Benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine
CID 59238696
4-[4-[1-(Benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
CID 59238819
4-[4-[1-(Benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59238837
1-(Benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 67522159
(S)-1-(4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperidin-1-yl)propan-2-ol
CID 90030588
1-[4-[4-[3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol
CID 90030589
3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(6-(4-(2-methoxyethyl)piperazin-1-yl)pyridin-3-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90031239
3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-4-ylphenyl)pyrrolo[2,3-b]pyridine
CID 90031547
3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 118195008

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine (CID 157072847) is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine is COCCN(C)C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.COCCN(C)C1CCC(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]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
The InChIKey is ACQDJSULBNLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S.C21H29N5O/c1-30(13-14-35-3)23-11-9-20(10-12-23)21-15-25-26(22-17-29-31(2)18-22)19-32(27(25)28-16-21)36(33,34)24-7-5-4-6-8-24;1-25(8-9-27-3)18-6-4-15(5-7-18)16-10-19-20(13-23-21(19)22-11-16)17-12-24-26(2)14-17/h4-8,15-20,23H,9-14H2,1-3H3;10-15,18H,4-9H2,1-3H3,(H,22,23).
What are the key properties of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine has a molecular weight of 875.16 g/mol, XLogP of 7.85, 14 rotatable bonds, 1 hydrogen bond donors, and 13 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]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 157072847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).