4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide

C27H28FN5O — CID 90413310

IUPAC4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide
SMILESCN1CCC(c2cc3c(-c4cc(NCc5ccc(C(N)=O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H28FN5O/c1-33-12-9-18(10-13-33)25-15-23-21(8-11-30-27(23)32-25)22-14-20(6-7-24(22)28)31-16-17-2-4-19(5-3-17)26(29)34/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H2,29,34)(H,30,32)
InChIKeyFRTXIRRMROGTAJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.89
Rot. Bonds6

About 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide

4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide (PubChem CID 90413310) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide
PubChem CID90413310
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide
SMILESCN1CCC(c2cc3c(-c4cc(NCc5ccc(C(N)=O)cc5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H28FN5O/c1-33-12-9-18(10-13-33)25-15-23-21(8-11-30-27(23)32-25)22-14-20(6-7-24(22)28)31-16-17-2-4-19(5-3-17)26(29)34/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H2,29,34)(H,30,32)
InChIKeyFRTXIRRMROGTAJ-UHFFFAOYSA-N
XLogP4.89
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
The IUPAC name of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide (CID 90413310) is 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide.
What is the SMILES notation for 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
The canonical SMILES for 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide is CN1CCC(c2cc3c(-c4cc(NCc5ccc(C(N)=O)cc5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
The InChIKey is FRTXIRRMROGTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-33-12-9-18(10-13-33)25-15-23-21(8-11-30-27(23)32-25)22-14-20(6-7-24(22)28)31-16-17-2-4-19(5-3-17)26(29)34/h2-8,11,14-15,18,31H,9-10,12-13,16H2,1H3,(H2,29,34)(H,30,32).
What are the key properties of 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide?
4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide has a molecular weight of 457.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide is sourced from PubChem (CID 90413310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).