N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C34H33FN6O3 — CID 122688110

IUPACN-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)cc2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C34H33FN6O3/c1-20(2)44-27-13-22(17-37-31-28(4-3-11-36-31)34(43)40-16-21-5-7-25(35)8-6-21)12-23(14-27)30-19-39-32-29(30)15-24(18-38-32)33(42)41-26-9-10-26/h3-8,11-15,18-20,26H,9-10,16-17H2,1-2H3,(H,36,37)(H,38,39)(H,40,43)(H,41,42)
InChIKeyOXTPFJGEWXLOSN-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.99
Rot. Bonds11

About N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 122688110) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID122688110
Molecular FormulaC34H33FN6O3
Molecular Weight592.68 g/mol
Exact Mass592.26
IUPAC NameN-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)cc2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C34H33FN6O3/c1-20(2)44-27-13-22(17-37-31-28(4-3-11-36-31)34(43)40-16-21-5-7-25(35)8-6-21)12-23(14-27)30-19-39-32-29(30)15-24(18-38-32)33(42)41-26-9-10-26/h3-8,11-15,18-20,26H,9-10,16-17H2,1-2H3,(H,36,37)(H,38,39)(H,40,43)(H,41,42)
InChIKeyOXTPFJGEWXLOSN-UHFFFAOYSA-N
XLogP5.99
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

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
2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 121321243
[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
CID 142769027
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 84573928
2-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methylamino]pyridine-3-carboxylic acid
CID 67086504
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 77457096
[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
CID 135145739
2-chloro-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 26999108
6-N-cyclohexyl-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109095286
N-cyclopropyl-4-[8-[(4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 67975883
[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid
CID 67086357
N-[(3-fluorophenyl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62166991

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 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) is N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)Oc1cc(CNc2ncccc2C(=O)NCc2ccc(F)cc2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1.
What is the InChIKey of N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is OXTPFJGEWXLOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c1-20(2)44-27-13-22(17-37-31-28(4-3-11-36-31)34(43)40-16-21-5-7-25(35)8-6-21)12-23(14-27)30-19-39-32-29(30)15-24(18-38-32)33(42)41-26-9-10-26/h3-8,11-15,18-20,26H,9-10,16-17H2,1-2H3,(H,36,37)(H,38,39)(H,40,43)(H,41,42).
What are the key properties of N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 592.68 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-[[[3-[(4-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 122688110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).