N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide

C19H19F3N6O3S — CID 66860754

IUPACN-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
SMILESCn1nc(C(F)(F)F)c(C=CC(=O)NS(=O)(=O)NCC2CC2)c1-n1ccc2cccnc21
InChIInChI=1S/C19H19F3N6O3S/c1-27-18(28-10-8-13-3-2-9-23-17(13)28)14(16(25-27)19(20,21)22)6-7-15(29)26-32(30,31)24-11-12-4-5-12/h2-3,6-10,12,24H,4-5,11H2,1H3,(H,26,29)
InChIKeyVUWVGWPZSPSRSR-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.15
Rot. Bonds7

About N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide

N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 66860754) has the molecular formula C19H19F3N6O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
PubChem CID66860754
Molecular FormulaC19H19F3N6O3S
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC NameN-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
SMILESCn1nc(C(F)(F)F)c(C=CC(=O)NS(=O)(=O)NCC2CC2)c1-n1ccc2cccnc21
InChIInChI=1S/C19H19F3N6O3S/c1-27-18(28-10-8-13-3-2-9-23-17(13)28)14(16(25-27)19(20,21)22)6-7-15(29)26-32(30,31)24-11-12-4-5-12/h2-3,6-10,12,24H,4-5,11H2,1H3,(H,26,29)
InChIKeyVUWVGWPZSPSRSR-UHFFFAOYSA-N
XLogP2.15
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide (CID 66860754) is N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide is Cn1nc(C(F)(F)F)c(C=CC(=O)NS(=O)(=O)NCC2CC2)c1-n1ccc2cccnc21.
What is the InChIKey of N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is VUWVGWPZSPSRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3S/c1-27-18(28-10-8-13-3-2-9-23-17(13)28)14(16(25-27)19(20,21)22)6-7-15(29)26-32(30,31)24-11-12-4-5-12/h2-3,6-10,12,24H,4-5,11H2,1H3,(H,26,29).
What are the key properties of N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 468.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66860754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).