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

C19H19F2N5O — CID 66647035

IUPAC(3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCN1CCN(c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)CC1
InChIInChI=1S/C19H19F2N5O/c1-25-4-6-26(7-5-25)11-8-12-13(10-24-19(12)23-9-11)18(27)16-14(20)2-3-15(22)17(16)21/h2-3,8-10H,4-7,22H2,1H3,(H,23,24)
InChIKeyDHISYXPITCFALY-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.41
Rot. Bonds3

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

(3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 66647035) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID66647035
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name(3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCN1CCN(c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)CC1
InChIInChI=1S/C19H19F2N5O/c1-25-4-6-26(7-5-25)11-8-12-13(10-24-19(12)23-9-11)18(27)16-14(20)2-3-15(22)17(16)21/h2-3,8-10H,4-7,22H2,1H3,(H,23,24)
InChIKeyDHISYXPITCFALY-UHFFFAOYSA-N
XLogP2.41
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2,6-difluorophenyl)-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68754499
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 68752136
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752
(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68755089
3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid
CID 135147075
5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid
CID 135147170
(3-amino-2,6-difluorophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 159549230
(3-amino-6-chloro-2-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68751735
(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 89103743
(3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid
CID 172819494
(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68750642

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 66647035) is (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CN1CCN(c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)CC1.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is DHISYXPITCFALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c1-25-4-6-26(7-5-25)11-8-12-13(10-24-19(12)23-9-11)18(27)16-14(20)2-3-15(22)17(16)21/h2-3,8-10H,4-7,22H2,1H3,(H,23,24).
What are the key properties of (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 371.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 66647035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).