(6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide

C21H25F2N3O5S — CID 169222697

IUPAC(6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2c1C[C@@H](C(=O)NC1(C)CS(=O)(=O)C1)OC2
InChIInChI=1S/C21H25F2N3O5S/c1-12(2)26-16-8-17(19(27)24-21(3)10-32(28,29)11-21)30-9-15(16)18(25-26)13-5-4-6-14(7-13)31-20(22)23/h4-7,12,17,20H,8-11H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyUEVOTZXASBOTAS-KRWDZBQOSA-N
MW469.51 g/mol
LogP2.48
Rot. Bonds6

About (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide

(6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide (PubChem CID 169222697) has the molecular formula C21H25F2N3O5S and a molecular weight of 469.51 g/mol. Its IUPAC name is (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide
PubChem CID169222697
Molecular FormulaC21H25F2N3O5S
Molecular Weight469.51 g/mol
Exact Mass469.15
IUPAC Name(6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2c1C[C@@H](C(=O)NC1(C)CS(=O)(=O)C1)OC2
InChIInChI=1S/C21H25F2N3O5S/c1-12(2)26-16-8-17(19(27)24-21(3)10-32(28,29)11-21)30-9-15(16)18(25-26)13-5-4-6-14(7-13)31-20(22)23/h4-7,12,17,20H,8-11H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyUEVOTZXASBOTAS-KRWDZBQOSA-N
XLogP2.48
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide?
The IUPAC name of (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide (CID 169222697) is (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide.
What is the SMILES notation for (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide?
The canonical SMILES for (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide is CC(C)n1nc(-c2cccc(OC(F)F)c2)c2c1C[C@@H](C(=O)NC1(C)CS(=O)(=O)C1)OC2.
What is the InChIKey of (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide?
The InChIKey is UEVOTZXASBOTAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25F2N3O5S/c1-12(2)26-16-8-17(19(27)24-21(3)10-32(28,29)11-21)30-9-15(16)18(25-26)13-5-4-6-14(7-13)31-20(22)23/h4-7,12,17,20H,8-11H2,1-3H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide?
(6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-6-carboxamide is sourced from PubChem (CID 169222697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).