[4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

C35H41FN4O2 — CID 59700224

IUPAC[4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5C(C)CCCC5C)CC4)c3)cc12
InChIInChI=1S/C35H41FN4O2/c1-23-7-6-8-24(2)40(23)16-13-25-11-14-39(15-12-25)35(41)27-17-26(18-29(36)19-27)28-20-31-32(22-38-34(31)37-21-28)30-9-4-5-10-33(30)42-3/h4-5,9-10,17-25H,6-8,11-16H2,1-3H3,(H,37,38)
InChIKeyQDZFWAADBUEHCW-UHFFFAOYSA-N
MW568.74 g/mol
LogP7.55
Rot. Bonds7

About [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

[4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (PubChem CID 59700224) has the molecular formula C35H41FN4O2 and a molecular weight of 568.74 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
PubChem CID59700224
Molecular FormulaC35H41FN4O2
Molecular Weight568.74 g/mol
Exact Mass568.32
IUPAC Name[4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5C(C)CCCC5C)CC4)c3)cc12
InChIInChI=1S/C35H41FN4O2/c1-23-7-6-8-24(2)40(23)16-13-25-11-14-39(15-12-25)35(41)27-17-26(18-29(36)19-27)28-20-31-32(22-38-34(31)37-21-28)30-9-4-5-10-33(30)42-3/h4-5,9-10,17-25H,6-8,11-16H2,1-3H3,(H,37,38)
InChIKeyQDZFWAADBUEHCW-UHFFFAOYSA-N
XLogP7.55
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The IUPAC name of [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (CID 59700224) is [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.
What is the SMILES notation for [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The canonical SMILES for [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5C(C)CCCC5C)CC4)c3)cc12.
What is the InChIKey of [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The InChIKey is QDZFWAADBUEHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN4O2/c1-23-7-6-8-24(2)40(23)16-13-25-11-14-39(15-12-25)35(41)27-17-26(18-29(36)19-27)28-20-31-32(22-38-34(31)37-21-28)30-9-4-5-10-33(30)42-3/h4-5,9-10,17-25H,6-8,11-16H2,1-3H3,(H,37,38).
What are the key properties of [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
[4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone has a molecular weight of 568.74 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is sourced from PubChem (CID 59700224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).