2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C29H32FN5O2 — CID 25061831

IUPAC2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCCC(N)C4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H32FN5O2/c1-35(2)29(36)23-11-17(13-25(30)27(23)34-20-8-6-7-19(31)14-20)18-12-22-24(16-33-28(22)32-15-18)21-9-4-5-10-26(21)37-3/h4-5,9-13,15-16,19-20,34H,6-8,14,31H2,1-3H3,(H,32,33)
InChIKeyAKBAHXFNMOVGTL-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.43
Rot. Bonds6

About 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061831) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25061831
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCCC(N)C4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H32FN5O2/c1-35(2)29(36)23-11-17(13-25(30)27(23)34-20-8-6-7-19(31)14-20)18-12-22-24(16-33-28(22)32-15-18)21-9-4-5-10-26(21)37-3/h4-5,9-13,15-16,19-20,34H,6-8,14,31H2,1-3H3,(H,32,33)
InChIKeyAKBAHXFNMOVGTL-UHFFFAOYSA-N
XLogP5.43
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061831) is 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCCC(N)C4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is AKBAHXFNMOVGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-35(2)29(36)23-11-17(13-25(30)27(23)34-20-8-6-7-19(31)14-20)18-12-22-24(16-33-28(22)32-15-18)21-9-4-5-10-26(21)37-3/h4-5,9-13,15-16,19-20,34H,6-8,14,31H2,1-3H3,(H,32,33).
What are the key properties of 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 501.61 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclohexyl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).