(18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C28H34F3N7O4S — CID 139400093

IUPAC(18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCc1c2cnn1CCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C28H34F3N7O4S/c1-18-21-16-32-37(18)12-4-5-19-15-26(2,3)36(17-19)24-20(25(39)35-43(21,40)41)6-7-22(33-24)38-13-8-23(34-38)42-14-11-27(9-10-27)28(29,30)31/h6-8,13,16,19H,4-5,9-12,14-15,17H2,1-3H3,(H,35,39)/t19-/m0/s1
InChIKeyQRPXQWNLWOTVOE-IBGZPJMESA-N
MW621.69 g/mol
LogP4.40
Rot. Bonds5

About (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

(18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139400093) has the molecular formula C28H34F3N7O4S and a molecular weight of 621.69 g/mol. Its IUPAC name is (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name(18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139400093
Molecular FormulaC28H34F3N7O4S
Molecular Weight621.69 g/mol
Exact Mass621.23
IUPAC Name(18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCc1c2cnn1CCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C28H34F3N7O4S/c1-18-21-16-32-37(18)12-4-5-19-15-26(2,3)36(17-19)24-20(25(39)35-43(21,40)41)6-7-22(33-24)38-13-8-23(34-38)42-14-11-27(9-10-27)28(29,30)31/h6-8,13,16,19H,4-5,9-12,14-15,17H2,1-3H3,(H,35,39)/t19-/m0/s1
InChIKeyQRPXQWNLWOTVOE-IBGZPJMESA-N
XLogP4.40
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-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)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139400093) is (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-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)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is Cc1c2cnn1CCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1.
What is the InChIKey of (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is QRPXQWNLWOTVOE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34F3N7O4S/c1-18-21-16-32-37(18)12-4-5-19-15-26(2,3)36(17-19)24-20(25(39)35-43(21,40)41)6-7-22(33-24)38-13-8-23(34-38)42-14-11-27(9-10-27)28(29,30)31/h6-8,13,16,19H,4-5,9-12,14-15,17H2,1-3H3,(H,35,39)/t19-/m0/s1.
What are the key properties of (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
(18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 621.69 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-20,20,22-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139400093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).