[4-[2-[(5R)-3,5-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 71055099

IUPAC[4-[2-[(5R)-3,5-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(CCN5CC(C)C[C@@H](C)C5)CC4)c3)cc12
InChIInChI=1S/C35H41FN4O2/c1-23-14-24(2)22-39(21-23)11-8-25-9-12-40(13-10-25)35(41)27-15-26(16-29(36)17-27)28-18-31-32(20-38-34(31)37-19-28)30-6-4-5-7-33(30)42-3/h4-7,15-20,23-25H,8-14,21-22H2,1-3H3,(H,37,38)/t23-,24?/m1/s1
InChIKeyNHNSVJGAOYYYBF-MIHMCVIASA-N
MW568.74 g/mol
LogP7.26
Rot. Bonds7

About [4-[2-[(5R)-3,5-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-[(5R)-3,5-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 71055099) has the molecular formula C35H41FN4O2 and a molecular weight of 568.74 g/mol. Its IUPAC name is [4-[2-[(5R)-3,5-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-[(5R)-3,5-dimethylpiperidin-1-yl]ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
PubChem CID71055099
Molecular FormulaC35H41FN4O2
Molecular Weight568.74 g/mol
Exact Mass568.32
IUPAC Name[4-[2-[(5R)-3,5-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(CCN5CC(C)C[C@@H](C)C5)CC4)c3)cc12
InChIInChI=1S/C35H41FN4O2/c1-23-14-24(2)22-39(21-23)11-8-25-9-12-40(13-10-25)35(41)27-15-26(16-29(36)17-27)28-18-31-32(20-38-34(31)37-19-28)30-6-4-5-7-33(30)42-3/h4-7,15-20,23-25H,8-14,21-22H2,1-3H3,(H,37,38)/t23-,24?/m1/s1
InChIKeyNHNSVJGAOYYYBF-MIHMCVIASA-N
XLogP7.26
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 ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[2-[(5R)-3,5-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5R)-3,5-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-[(5R)-3,5-dimethylpiperidin-1-yl]ethyl]piperidin-1-yl]-[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (CID 71055099) is [4-[2-[(5R)-3,5-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-[(5R)-3,5-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-[(5R)-3,5-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(CCN5CC(C)C[C@@H](C)C5)CC4)c3)cc12.
What is the InChIKey of [4-[2-[(5R)-3,5-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 NHNSVJGAOYYYBF-MIHMCVIASA-N. The full InChI is InChI=1S/C35H41FN4O2/c1-23-14-24(2)22-39(21-23)11-8-25-9-12-40(13-10-25)35(41)27-15-26(16-29(36)17-27)28-18-31-32(20-38-34(31)37-19-28)30-6-4-5-7-33(30)42-3/h4-7,15-20,23-25H,8-14,21-22H2,1-3H3,(H,37,38)/t23-,24?/m1/s1.
What are the key properties of [4-[2-[(5R)-3,5-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-[(5R)-3,5-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 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5R)-3,5-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 71055099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).