3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine

C24H22F3N5 — CID 86293396

IUPAC3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1cccc(CNc2nc(-c3ccnc4[nH]c(C5CCNCC5)cc34)c(F)cc2F)c1
InChIInChI=1S/C24H22F3N5/c25-16-3-1-2-14(10-16)13-30-24-20(27)12-19(26)22(32-24)17-6-9-29-23-18(17)11-21(31-23)15-4-7-28-8-5-15/h1-3,6,9-12,15,28H,4-5,7-8,13H2,(H,29,31)(H,30,32)
InChIKeyDPAMZUXIXFVRNI-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.12
Rot. Bonds5

About 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine

3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86293396) has the molecular formula C24H22F3N5 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86293396
Molecular FormulaC24H22F3N5
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESFc1cccc(CNc2nc(-c3ccnc4[nH]c(C5CCNCC5)cc34)c(F)cc2F)c1
InChIInChI=1S/C24H22F3N5/c25-16-3-1-2-14(10-16)13-30-24-20(27)12-19(26)22(32-24)17-6-9-29-23-18(17)11-21(31-23)15-4-7-28-8-5-15/h1-3,6,9-12,15,28H,4-5,7-8,13H2,(H,29,31)(H,30,32)
InChIKeyDPAMZUXIXFVRNI-UHFFFAOYSA-N
XLogP5.12
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86293396) is 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is Fc1cccc(CNc2nc(-c3ccnc4[nH]c(C5CCNCC5)cc34)c(F)cc2F)c1.
What is the InChIKey of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is DPAMZUXIXFVRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5/c25-16-3-1-2-14(10-16)13-30-24-20(27)12-19(26)22(32-24)17-6-9-29-23-18(17)11-21(31-23)15-4-7-28-8-5-15/h1-3,6,9-12,15,28H,4-5,7-8,13H2,(H,29,31)(H,30,32).
What are the key properties of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 437.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86293396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).