(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C32H37F2N7O4S — CID 139400305

IUPAC(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CN1c1nc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCC(F)(F)C2
InChIInChI=1S/C32H37F2N7O4S/c1-29(2)16-20-17-32(33,34)19-35-23-4-3-5-26(36-23)46(43,44)39-28(42)21-6-7-24(37-27(21)40(29)18-20)41-14-8-25(38-41)45-15-9-22-30(10-11-30)31(22)12-13-31/h3-8,14,20,22H,9-13,15-19H2,1-2H3,(H,35,36)(H,39,42)/t20-/m0/s1
InChIKeyXOEATPPWEQBTDO-FQEVSTJZSA-N
MW653.76 g/mol
LogP4.80
Rot. Bonds5

About (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139400305) has the molecular formula C32H37F2N7O4S and a molecular weight of 653.76 g/mol. Its IUPAC name is (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139400305
Molecular FormulaC32H37F2N7O4S
Molecular Weight653.76 g/mol
Exact Mass653.26
IUPAC Name(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CN1c1nc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCC(F)(F)C2
InChIInChI=1S/C32H37F2N7O4S/c1-29(2)16-20-17-32(33,34)19-35-23-4-3-5-26(36-23)46(43,44)39-28(42)21-6-7-24(37-27(21)40(29)18-20)41-14-8-25(38-41)45-15-9-22-30(10-11-30)31(22)12-13-31/h3-8,14,20,22H,9-13,15-19H2,1-2H3,(H,35,36)(H,39,42)/t20-/m0/s1
InChIKeyXOEATPPWEQBTDO-FQEVSTJZSA-N
XLogP4.80
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.76
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139400305) is (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CN1c1nc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCC(F)(F)C2.
What is the InChIKey of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is XOEATPPWEQBTDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H37F2N7O4S/c1-29(2)16-20-17-32(33,34)19-35-23-4-3-5-26(36-23)46(43,44)39-28(42)21-6-7-24(37-27(21)40(29)18-20)41-14-8-25(38-41)45-15-9-22-30(10-11-30)31(22)12-13-31/h3-8,14,20,22H,9-13,15-19H2,1-2H3,(H,35,36)(H,39,42)/t20-/m0/s1.
What are the key properties of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 653.76 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-16,16-difluoro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139400305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).