(14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

C30H35F3N6O5S — CID 139400151

IUPAC(14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCC1(C)C[C@H]2CCCCOc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H35F3N6O5S/c1-28(2)17-20-5-3-4-15-43-24-9-6-21(18-34-24)45(41,42)37-27(40)22-7-8-23(35-26(22)38(28)19-20)39-14-10-25(36-39)44-16-13-29(11-12-29)30(31,32)33/h6-10,14,18,20H,3-5,11-13,15-17,19H2,1-2H3,(H,37,40)/t20-/m1/s1
InChIKeyBFUZYZHERRWZPD-HXUWFJFHSA-N
MW648.71 g/mol
LogP5.06
Rot. Bonds5

About (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

(14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (PubChem CID 139400151) has the molecular formula C30H35F3N6O5S and a molecular weight of 648.71 g/mol. Its IUPAC name is (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.

Molecular Properties

Compound Name(14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
PubChem CID139400151
Molecular FormulaC30H35F3N6O5S
Molecular Weight648.71 g/mol
Exact Mass648.23
IUPAC Name(14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCC1(C)C[C@H]2CCCCOc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H35F3N6O5S/c1-28(2)17-20-5-3-4-15-43-24-9-6-21(18-34-24)45(41,42)37-27(40)22-7-8-23(35-26(22)38(28)19-20)39-14-10-25(36-39)44-16-13-29(11-12-29)30(31,32)33/h6-10,14,18,20H,3-5,11-13,15-17,19H2,1-2H3,(H,37,40)/t20-/m1/s1
InChIKeyBFUZYZHERRWZPD-HXUWFJFHSA-N
XLogP5.06
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The IUPAC name of (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (CID 139400151) is (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.
What is the SMILES notation for (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The canonical SMILES for (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is CC1(C)C[C@H]2CCCCOc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The InChIKey is BFUZYZHERRWZPD-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35F3N6O5S/c1-28(2)17-20-5-3-4-15-43-24-9-6-21(18-34-24)45(41,42)37-27(40)22-7-8-23(35-26(22)38(28)19-20)39-14-10-25(36-39)44-16-13-29(11-12-29)30(31,32)33/h6-10,14,18,20H,3-5,11-13,15-17,19H2,1-2H3,(H,37,40)/t20-/m1/s1.
What are the key properties of (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
(14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one has a molecular weight of 648.71 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is sourced from PubChem (CID 139400151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).