N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide

C26H31FN4O3 — CID 67773788

IUPACN-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cc(-c2ccnc3c(C(=O)NC4CCC(N)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C26H31FN4O3/c1-14-23(26(32)31-17-7-5-16(28)6-8-17)25-24(30-14)18(9-10-29-25)19-11-22(33-2)20(27)12-21(19)34-13-15-3-4-15/h9-12,15-17,30H,3-8,13,28H2,1-2H3,(H,31,32)
InChIKeyNBQYDIWYZOCAPU-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.47
Rot. Bonds7

About N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide

N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 67773788) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID67773788
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC NameN-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cc(-c2ccnc3c(C(=O)NC4CCC(N)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C26H31FN4O3/c1-14-23(26(32)31-17-7-5-16(28)6-8-17)25-24(30-14)18(9-10-29-25)19-11-22(33-2)20(27)12-21(19)34-13-15-3-4-15/h9-12,15-17,30H,3-8,13,28H2,1-2H3,(H,31,32)
InChIKeyNBQYDIWYZOCAPU-UHFFFAOYSA-N
XLogP4.47
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-N-piperidin-4-yl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide;hydrochloride
CID 67774723
7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-N-piperidin-4-yl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide;hydrochloride
CID 67774625
7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 50996396
7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 67775341
7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3S,4R)-3-hydroxypiperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide;hydrochloride
CID 67772761
7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide;hydrochloride
CID 67772755
7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 50996218
ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
CID 86666675
4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67955955
7-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2-methyl-N-(1-propanoylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 67773551
7-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 50996927
7-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 50997104

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide (CID 67773788) is N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide is COc1cc(-c2ccnc3c(C(=O)NC4CCC(N)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is NBQYDIWYZOCAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-14-23(26(32)31-17-7-5-16(28)6-8-17)25-24(30-14)18(9-10-29-25)19-11-22(33-2)20(27)12-21(19)34-13-15-3-4-15/h9-12,15-17,30H,3-8,13,28H2,1-2H3,(H,31,32).
What are the key properties of N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 67773788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).