3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C34H39N5O3 — CID 138520118

IUPAC3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)CC2CCCCC2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C34H39N5O3/c1-21(2)42-27-14-23(18-36-32-28(9-6-12-35-32)31(40)15-22-7-4-3-5-8-22)13-24(16-27)30-20-38-33-29(30)17-25(19-37-33)34(41)39-26-10-11-26/h6,9,12-14,16-17,19-22,26H,3-5,7-8,10-11,15,18H2,1-2H3,(H,35,36)(H,37,38)(H,39,41)
InChIKeyXILKMTMAXADOIM-UHFFFAOYSA-N
MW565.72 g/mol
LogP7.07
Rot. Bonds11

About 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 138520118) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID138520118
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)CC2CCCCC2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C34H39N5O3/c1-21(2)42-27-14-23(18-36-32-28(9-6-12-35-32)31(40)15-22-7-4-3-5-8-22)13-24(16-27)30-20-38-33-29(30)17-25(19-37-33)34(41)39-26-10-11-26/h6,9,12-14,16-17,19-22,26H,3-5,7-8,10-11,15,18H2,1-2H3,(H,35,36)(H,37,38)(H,39,41)
InChIKeyXILKMTMAXADOIM-UHFFFAOYSA-N
XLogP7.07
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 122688110
2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 121321243
2-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methylamino]pyridine-3-carboxylic acid
CID 67086504
N-cyclohexyl-2-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 59812101
N-cyclohexyl-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 44761338
N-cyclohexyl-6-(4-propan-2-yloxyanilino)pyridine-3-carboxamide
CID 109152499
N-cyclohexyl-5-(4-propan-2-yloxyanilino)pyridine-3-carboxamide
CID 109226756
[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
CID 142769027
N-cycloheptyl-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256246
tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate
CID 123493332
N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53014081
N-cyclohexyl-6-(pyridin-3-ylmethylamino)pyridazine-3-carboxamide
CID 109113007

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 138520118) is 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)Oc1cc(CNc2ncccc2C(=O)CC2CCCCC2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1.
What is the InChIKey of 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is XILKMTMAXADOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-21(2)42-27-14-23(18-36-32-28(9-6-12-35-32)31(40)15-22-7-4-3-5-8-22)13-24(16-27)30-20-38-33-29(30)17-25(19-37-33)34(41)39-26-10-11-26/h6,9,12-14,16-17,19-22,26H,3-5,7-8,10-11,15,18H2,1-2H3,(H,35,36)(H,37,38)(H,39,41).
What are the key properties of 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 7.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[3-(2-cyclohexylacetyl)-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 138520118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).