N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline

C25H23F3N4 — CID 90419979

IUPACN-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline
SMILESFc1cc(F)cc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)c2)c1
InChIInChI=1S/C25H23F3N4/c26-17-9-15(10-18(27)11-17)14-31-19-1-2-23(28)21(12-19)20-5-8-30-25-22(20)13-24(32-25)16-3-6-29-7-4-16/h1-2,5,8-13,16,29,31H,3-4,6-7,14H2,(H,30,32)
InChIKeyPGEXAXAEEUUDPC-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.73
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline

N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline (PubChem CID 90419979) has the molecular formula C25H23F3N4 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline
PubChem CID90419979
Molecular FormulaC25H23F3N4
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC NameN-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline
SMILESFc1cc(F)cc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)c2)c1
InChIInChI=1S/C25H23F3N4/c26-17-9-15(10-18(27)11-17)14-31-19-1-2-23(28)21(12-19)20-5-8-30-25-22(20)13-24(32-25)16-3-6-29-7-4-16/h1-2,5,8-13,16,29,31H,3-4,6-7,14H2,(H,30,32)
InChIKeyPGEXAXAEEUUDPC-UHFFFAOYSA-N
XLogP5.73
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline (CID 90419979) is N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline is Fc1cc(F)cc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)c2)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline?
The InChIKey is PGEXAXAEEUUDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4/c26-17-9-15(10-18(27)11-17)14-31-19-1-2-23(28)21(12-19)20-5-8-30-25-22(20)13-24(32-25)16-3-6-29-7-4-16/h1-2,5,8-13,16,29,31H,3-4,6-7,14H2,(H,30,32).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline?
N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline has a molecular weight of 436.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline is sourced from PubChem (CID 90419979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).