2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide

C19H18ClF2N5O3S — CID 56951317

IUPAC2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2n[nH]c(C3CC3)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIInChI=1S/C19H18ClF2N5O3S/c20-16-14(27-31(29,30)7-1-6-21)5-4-13(22)15(16)19(28)24-11-8-12-17(10-2-3-10)25-26-18(12)23-9-11/h4-5,8-10,27H,1-3,6-7H2,(H,24,28)(H,23,25,26)
InChIKeyVTGGMWJPSUGDEJ-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.98
Rot. Bonds8

About 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide

2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide (PubChem CID 56951317) has the molecular formula C19H18ClF2N5O3S and a molecular weight of 469.90 g/mol. Its IUPAC name is 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide
PubChem CID56951317
Molecular FormulaC19H18ClF2N5O3S
Molecular Weight469.90 g/mol
Exact Mass469.08
IUPAC Name2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2n[nH]c(C3CC3)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIInChI=1S/C19H18ClF2N5O3S/c20-16-14(27-31(29,30)7-1-6-21)5-4-13(22)15(16)19(28)24-11-8-12-17(10-2-3-10)25-26-18(12)23-9-11/h4-5,8-10,27H,1-3,6-7H2,(H,24,28)(H,23,25,26)
InChIKeyVTGGMWJPSUGDEJ-UHFFFAOYSA-N
XLogP3.98
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide?
The IUPAC name of 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide (CID 56951317) is 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide.
What is the SMILES notation for 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide?
The canonical SMILES for 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide is O=C(Nc1cnc2n[nH]c(C3CC3)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl.
What is the InChIKey of 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide?
The InChIKey is VTGGMWJPSUGDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O3S/c20-16-14(27-31(29,30)7-1-6-21)5-4-13(22)15(16)19(28)24-11-8-12-17(10-2-3-10)25-26-18(12)23-9-11/h4-5,8-10,27H,1-3,6-7H2,(H,24,28)(H,23,25,26).
What are the key properties of 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide?
2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide has a molecular weight of 469.90 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6-fluoro-3-(3-fluoropropylsulfonylamino)benzamide is sourced from PubChem (CID 56951317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).