2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide

C20H19F2N6O3S+ — CID 123434822

IUPAC2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]c(-c4cn[nH]c4)cc3c2)c1F
InChIInChI=1S/C20H18F2N6O3S/c1-2-5-32(30,31)28-15-4-3-14(21)17(18(15)22)20(29)26-13-6-11-7-16(12-8-24-25-9-12)27-19(11)23-10-13/h3-4,6-10,28H,2,5H2,1H3,(H,23,27)(H,24,25)(H,26,29)/p+1
InChIKeyMEYZJNSCQIQDRQ-UHFFFAOYSA-O
MW461.47 g/mol
LogP3.05
Rot. Bonds7

About 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide

2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide (PubChem CID 123434822) has the molecular formula C20H19F2N6O3S+ and a molecular weight of 461.47 g/mol. Its IUPAC name is 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide
PubChem CID123434822
Molecular FormulaC20H19F2N6O3S+
Molecular Weight461.47 g/mol
Exact Mass461.12
IUPAC Name2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]c(-c4cn[nH]c4)cc3c2)c1F
InChIInChI=1S/C20H18F2N6O3S/c1-2-5-32(30,31)28-15-4-3-14(21)17(18(15)22)20(29)26-13-6-11-7-16(12-8-24-25-9-12)27-19(11)23-10-13/h3-4,6-10,28H,2,5H2,1H3,(H,23,27)(H,24,25)(H,26,29)/p+1
InChIKeyMEYZJNSCQIQDRQ-UHFFFAOYSA-O
XLogP3.05
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide?
The IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide (CID 123434822) is 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide?
The canonical SMILES for 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]c(-c4cn[nH]c4)cc3c2)c1F.
What is the InChIKey of 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide?
The InChIKey is MEYZJNSCQIQDRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18F2N6O3S/c1-2-5-32(30,31)28-15-4-3-14(21)17(18(15)22)20(29)26-13-6-11-7-16(12-8-24-25-9-12)27-19(11)23-10-13/h3-4,6-10,28H,2,5H2,1H3,(H,23,27)(H,24,25)(H,26,29)/p+1.
What are the key properties of 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide?
2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide has a molecular weight of 461.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(propylsulfonylamino)-N-[2-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]benzamide is sourced from PubChem (CID 123434822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).