8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one

C32H41F2N7O2S — CID 167248340

IUPAC8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
SMILESCC1(C)CC2CCCCCNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(C)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C32H41F2N7O2S/c1-30(2)20-22-8-5-4-6-17-35-24-9-7-10-27(36-24)44-39-29(42)23-11-12-25(37-28(23)40(30)21-22)41-18-13-26(38-41)43-19-16-32(14-15-32)31(3,33)34/h7,9-13,18,22H,4-6,8,14-17,19-21H2,1-3H3,(H,35,36)(H,39,42)
InChIKeyOZPNRPKHELAXQE-UHFFFAOYSA-N
MW625.79 g/mol
LogP6.89
Rot. Bonds6

About 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one

8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one (PubChem CID 167248340) has the molecular formula C32H41F2N7O2S and a molecular weight of 625.79 g/mol. Its IUPAC name is 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one.

Molecular Properties

Compound Name8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
PubChem CID167248340
Molecular FormulaC32H41F2N7O2S
Molecular Weight625.79 g/mol
Exact Mass625.30
IUPAC Name8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
SMILESCC1(C)CC2CCCCCNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(C)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C32H41F2N7O2S/c1-30(2)20-22-8-5-4-6-17-35-24-9-7-10-27(36-24)44-39-29(42)23-11-12-25(37-28(23)40(30)21-22)41-18-13-26(38-41)43-19-16-32(14-15-32)31(3,33)34/h7,9-13,18,22H,4-6,8,14-17,19-21H2,1-3H3,(H,35,36)(H,39,42)
InChIKeyOZPNRPKHELAXQE-UHFFFAOYSA-N
XLogP6.89
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?
The IUPAC name of 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one (CID 167248340) is 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one.
What is the SMILES notation for 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?
The canonical SMILES for 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one is CC1(C)CC2CCCCCNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(C)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?
The InChIKey is OZPNRPKHELAXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N7O2S/c1-30(2)20-22-8-5-4-6-17-35-24-9-7-10-27(36-24)44-39-29(42)23-11-12-25(37-28(23)40(30)21-22)41-18-13-26(38-41)43-19-16-32(14-15-32)31(3,33)34/h7,9-13,18,22H,4-6,8,14-17,19-21H2,1-3H3,(H,35,36)(H,39,42).
What are the key properties of 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?
8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one has a molecular weight of 625.79 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one is sourced from PubChem (CID 167248340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).