N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C18H19F3N6O3S — CID 118189964

IUPACN-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C18H19F3N6O3S/c1-17(18(6-7-18)31(29,30)26(2)16(22)24-17)11-9-10(3-4-12(11)19)23-14(28)13-5-8-27(25-13)15(20)21/h3-5,8-9,15H,6-7H2,1-2H3,(H2,22,24)(H,23,28)/t17-/m1/s1
InChIKeyUIDKDNIVBINBTH-QGZVFWFLSA-N
MW456.45 g/mol
LogP2.01
Rot. Bonds4

About N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 118189964) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID118189964
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC NameN-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C18H19F3N6O3S/c1-17(18(6-7-18)31(29,30)26(2)16(22)24-17)11-9-10(3-4-12(11)19)23-14(28)13-5-8-27(25-13)15(20)21/h3-5,8-9,15H,6-7H2,1-2H3,(H2,22,24)(H,23,28)/t17-/m1/s1
InChIKeyUIDKDNIVBINBTH-QGZVFWFLSA-N
XLogP2.01
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 118189964) is N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)C2(CC2)S1(=O)=O.
What is the InChIKey of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is UIDKDNIVBINBTH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c1-17(18(6-7-18)31(29,30)26(2)16(22)24-17)11-9-10(3-4-12(11)19)23-14(28)13-5-8-27(25-13)15(20)21/h3-5,8-9,15H,6-7H2,1-2H3,(H2,22,24)(H,23,28)/t17-/m1/s1.
What are the key properties of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118189964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).