3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C29H31FN4O3 — CID 25061315

IUPAC3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCC(O)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H31FN4O3/c1-34(2)29(36)23-12-17(14-25(30)27(23)33-19-8-10-20(35)11-9-19)18-13-22-24(16-32-28(22)31-15-18)21-6-4-5-7-26(21)37-3/h4-7,12-16,19-20,33,35H,8-11H2,1-3H3,(H,31,32)
InChIKeyIZMNVLRZFOQBMN-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.46
Rot. Bonds6

About 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061315) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25061315
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCC(O)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H31FN4O3/c1-34(2)29(36)23-12-17(14-25(30)27(23)33-19-8-10-20(35)11-9-19)18-13-22-24(16-32-28(22)31-15-18)21-6-4-5-7-26(21)37-3/h4-7,12-16,19-20,33,35H,8-11H2,1-3H3,(H,31,32)
InChIKeyIZMNVLRZFOQBMN-UHFFFAOYSA-N
XLogP5.46
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061315) is 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCC(O)CC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is IZMNVLRZFOQBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-34(2)29(36)23-12-17(14-25(30)27(23)33-19-8-10-20(35)11-9-19)18-13-22-24(16-32-28(22)31-15-18)21-6-4-5-7-26(21)37-3/h4-7,12-16,19-20,33,35H,8-11H2,1-3H3,(H,31,32).
What are the key properties of 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 502.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).