N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

C25H25F2N5 — CID 86292630

IUPACN-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCc5c(F)cccc5F)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H25F2N5/c1-32-12-9-16(10-13-32)23-14-18-17(8-11-28-25(18)31-23)22-6-3-7-24(30-22)29-15-19-20(26)4-2-5-21(19)27/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyKPWHDYVGBKHBGV-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.32
Rot. Bonds5

About N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (PubChem CID 86292630) has the molecular formula C25H25F2N5 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID86292630
Molecular FormulaC25H25F2N5
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCc5c(F)cccc5F)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H25F2N5/c1-32-12-9-16(10-13-32)23-14-18-17(8-11-28-25(18)31-23)22-6-3-7-24(30-22)29-15-19-20(26)4-2-5-21(19)27/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyKPWHDYVGBKHBGV-UHFFFAOYSA-N
XLogP5.32
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 86292630) is N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is CN1CCC(c2cc3c(-c4cccc(NCc5c(F)cccc5F)n4)ccnc3[nH]2)CC1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The InChIKey is KPWHDYVGBKHBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5/c1-32-12-9-16(10-13-32)23-14-18-17(8-11-28-25(18)31-23)22-6-3-7-24(30-22)29-15-19-20(26)4-2-5-21(19)27/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine has a molecular weight of 433.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is sourced from PubChem (CID 86292630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).