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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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).