(3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H22F2N6O — CID 66647080

IUPAC(3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N)c5F)c4c3)cn2)CC1
InChIInChI=1S/C24H22F2N6O/c1-31-6-8-32(9-7-31)20-5-2-14(11-28-20)15-10-16-17(13-30-24(16)29-12-15)23(33)21-18(25)3-4-19(27)22(21)26/h2-5,10-13H,6-9,27H2,1H3,(H,29,30)
InChIKeyNLJKGNMWJYJGBU-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.47
Rot. Bonds4

About (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 66647080) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID66647080
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name(3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N)c5F)c4c3)cn2)CC1
InChIInChI=1S/C24H22F2N6O/c1-31-6-8-32(9-7-31)20-5-2-14(11-28-20)15-10-16-17(13-30-24(16)29-12-15)23(33)21-18(25)3-4-19(27)22(21)26/h2-5,10-13H,6-9,27H2,1H3,(H,29,30)
InChIKeyNLJKGNMWJYJGBU-UHFFFAOYSA-N
XLogP3.47
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 66647080) is (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CN1CCN(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N)c5F)c4c3)cn2)CC1.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is NLJKGNMWJYJGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-31-6-8-32(9-7-31)20-5-2-14(11-28-20)15-10-16-17(13-30-24(16)29-12-15)23(33)21-18(25)3-4-19(27)22(21)26/h2-5,10-13H,6-9,27H2,1H3,(H,29,30).
What are the key properties of (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 448.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 66647080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).