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

C30H34FN5O2 — CID 25061832

IUPAC2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCCN1CCCC(Nc2c(F)cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)C1
InChIInChI=1S/C30H34FN5O2/c1-5-36-12-8-9-21(18-36)34-28-24(30(37)35(2)3)13-19(15-26(28)31)20-14-23-25(17-33-29(23)32-16-20)22-10-6-7-11-27(22)38-4/h6-7,10-11,13-17,21,34H,5,8-9,12,18H2,1-4H3,(H,32,33)
InChIKeyCMJOXRPONXIOCF-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.64
Rot. Bonds7

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

2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061832) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25061832
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCCN1CCCC(Nc2c(F)cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)C1
InChIInChI=1S/C30H34FN5O2/c1-5-36-12-8-9-21(18-36)34-28-24(30(37)35(2)3)13-19(15-26(28)31)20-14-23-25(17-33-29(23)32-16-20)22-10-6-7-11-27(22)38-4/h6-7,10-11,13-17,21,34H,5,8-9,12,18H2,1-4H3,(H,32,33)
InChIKeyCMJOXRPONXIOCF-UHFFFAOYSA-N
XLogP5.64
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061832) is 2-[(1-ethylpiperidin-3-yl)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-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is CCN1CCCC(Nc2c(F)cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)C1.
What is the InChIKey of 2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is CMJOXRPONXIOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-5-36-12-8-9-21(18-36)34-28-24(30(37)35(2)3)13-19(15-26(28)31)20-14-23-25(17-33-29(23)32-16-20)22-10-6-7-11-27(22)38-4/h6-7,10-11,13-17,21,34H,5,8-9,12,18H2,1-4H3,(H,32,33).
What are the key properties of 2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 515.63 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-3-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).