N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide

C21H17F3N4O5S — CID 156875945

IUPACN-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide
SMILESO=CN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1ccccc1F
InChIInChI=1S/C21H17F3N4O5S/c22-17-4-2-1-3-16(17)19(25-12-29)20(30)27-9-13-10-28(26-18(13)11-27)34(31,32)15-7-5-14(6-8-15)33-21(23)24/h1-8,10,12,19,21H,9,11H2,(H,25,29)/t19-/m1/s1
InChIKeyGWQPTEDXDUCULI-LJQANCHMSA-N
MW494.45 g/mol
LogP2.19
Rot. Bonds8

About N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide

N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide (PubChem CID 156875945) has the molecular formula C21H17F3N4O5S and a molecular weight of 494.45 g/mol. Its IUPAC name is N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide
PubChem CID156875945
Molecular FormulaC21H17F3N4O5S
Molecular Weight494.45 g/mol
Exact Mass494.09
IUPAC NameN-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide
SMILESO=CN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1ccccc1F
InChIInChI=1S/C21H17F3N4O5S/c22-17-4-2-1-3-16(17)19(25-12-29)20(30)27-9-13-10-28(26-18(13)11-27)34(31,32)15-7-5-14(6-8-15)33-21(23)24/h1-8,10,12,19,21H,9,11H2,(H,25,29)/t19-/m1/s1
InChIKeyGWQPTEDXDUCULI-LJQANCHMSA-N
XLogP2.19
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide?
The IUPAC name of N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide (CID 156875945) is N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide.
What is the SMILES notation for N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide?
The canonical SMILES for N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide is O=CN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1ccccc1F.
What is the InChIKey of N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide?
The InChIKey is GWQPTEDXDUCULI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17F3N4O5S/c22-17-4-2-1-3-16(17)19(25-12-29)20(30)27-9-13-10-28(26-18(13)11-27)34(31,32)15-7-5-14(6-8-15)33-21(23)24/h1-8,10,12,19,21H,9,11H2,(H,25,29)/t19-/m1/s1.
What are the key properties of N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide?
N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide has a molecular weight of 494.45 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide is sourced from PubChem (CID 156875945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).