4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline

C25H31FN4O — CID 90411757

IUPAC4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline
SMILESCN1CCC(c2cc3c(-c4cc(NCC5CCOCC5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H31FN4O/c1-30-10-5-18(6-11-30)24-15-22-20(4-9-27-25(22)29-24)21-14-19(2-3-23(21)26)28-16-17-7-12-31-13-8-17/h2-4,9,14-15,17-18,28H,5-8,10-13,16H2,1H3,(H,27,29)
InChIKeyNTXRYOUSFHRQKM-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.02
Rot. Bonds5

About 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline

4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline (PubChem CID 90411757) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline
PubChem CID90411757
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline
SMILESCN1CCC(c2cc3c(-c4cc(NCC5CCOCC5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H31FN4O/c1-30-10-5-18(6-11-30)24-15-22-20(4-9-27-25(22)29-24)21-14-19(2-3-23(21)26)28-16-17-7-12-31-13-8-17/h2-4,9,14-15,17-18,28H,5-8,10-13,16H2,1H3,(H,27,29)
InChIKeyNTXRYOUSFHRQKM-UHFFFAOYSA-N
XLogP5.02
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline 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-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline (CID 90411757) is 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline is CN1CCC(c2cc3c(-c4cc(NCC5CCOCC5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
The InChIKey is NTXRYOUSFHRQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-30-10-5-18(6-11-30)24-15-22-20(4-9-27-25(22)29-24)21-14-19(2-3-23(21)26)28-16-17-7-12-31-13-8-17/h2-4,9,14-15,17-18,28H,5-8,10-13,16H2,1H3,(H,27,29).
What are the key properties of 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline?
4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline has a molecular weight of 422.55 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 90411757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).