N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C20H22F3N5O3S — CID 71532019

IUPACN-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C20H22F3N5O3S/c1-19(11-32(30,31)20(17(24)26-19)7-2-3-8-20)13-10-12(4-5-14(13)21)25-16(29)15-6-9-28(27-15)18(22)23/h4-6,9-10,18H,2-3,7-8,11H2,1H3,(H2,24,26)(H,25,29)/t19-/m0/s1
InChIKeyLANVFBZXABIOHF-IBGZPJMESA-N
MW469.49 g/mol
LogP2.98
Rot. Bonds4

About N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 71532019) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID71532019
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC NameN-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C20H22F3N5O3S/c1-19(11-32(30,31)20(17(24)26-19)7-2-3-8-20)13-10-12(4-5-14(13)21)25-16(29)15-6-9-28(27-15)18(22)23/h4-6,9-10,18H,2-3,7-8,11H2,1H3,(H2,24,26)(H,25,29)/t19-/m0/s1
InChIKeyLANVFBZXABIOHF-IBGZPJMESA-N
XLogP2.98
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 71532019) is N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is LANVFBZXABIOHF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-19(11-32(30,31)20(17(24)26-19)7-2-3-8-20)13-10-12(4-5-14(13)21)25-16(29)15-6-9-28(27-15)18(22)23/h4-6,9-10,18H,2-3,7-8,11H2,1H3,(H2,24,26)(H,25,29)/t19-/m0/s1.
What are the key properties of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71532019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).