(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C27H34F3N7O4S — CID 139399891

IUPAC(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)C[C@@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)nc3N1C2
InChIInChI=1S/C27H34F3N7O4S/c1-25(2,27(28,29)30)11-15-41-21-9-14-37(32-21)20-8-7-19-23(31-20)36-17-18(16-26(36,3)4)6-5-12-35-13-10-22(33-35)42(39,40)34-24(19)38/h7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,34,38)/t18-/m0/s1
InChIKeyMPTUBLDKYXSJIR-SFHVURJKSA-N
MW609.68 g/mol
LogP4.34
Rot. Bonds5

About (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139399891) has the molecular formula C27H34F3N7O4S and a molecular weight of 609.68 g/mol. Its IUPAC name is (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139399891
Molecular FormulaC27H34F3N7O4S
Molecular Weight609.68 g/mol
Exact Mass609.23
IUPAC Name(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)C[C@@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)nc3N1C2
InChIInChI=1S/C27H34F3N7O4S/c1-25(2,27(28,29)30)11-15-41-21-9-14-37(32-21)20-8-7-19-23(31-20)36-17-18(16-26(36,3)4)6-5-12-35-13-10-22(33-35)42(39,40)34-24(19)38/h7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,34,38)/t18-/m0/s1
InChIKeyMPTUBLDKYXSJIR-SFHVURJKSA-N
XLogP4.34
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139399891) is (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC1(C)C[C@@H]2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)nc3N1C2.
What is the InChIKey of (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is MPTUBLDKYXSJIR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34F3N7O4S/c1-25(2,27(28,29)30)11-15-41-21-9-14-37(32-21)20-8-7-19-23(31-20)36-17-18(16-26(36,3)4)6-5-12-35-13-10-22(33-35)42(39,40)34-24(19)38/h7-10,13-14,18H,5-6,11-12,15-17H2,1-4H3,(H,34,38)/t18-/m0/s1.
What are the key properties of (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
(18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 609.68 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-20,20-dimethyl-10,10-dioxo-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139399891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).