1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol

C26H23ClF2N4O4 — CID 118138957

IUPAC1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol
SMILESCC1(O)CC(O)(c2ncc(-c3ccc4nc5c(n4c3)[C@@H](c3cc(Cl)ccc3OC(F)F)C[C@H]5O)cn2)C1
InChIInChI=1S/C26H23ClF2N4O4/c1-25(35)11-26(36,12-25)23-30-8-14(9-31-23)13-2-5-20-32-21-18(34)7-17(22(21)33(20)10-13)16-6-15(27)3-4-19(16)37-24(28)29/h2-6,8-10,17-18,24,34-36H,7,11-12H2,1H3/t17-,18-,25?,26?/m1/s1
InChIKeyCQYLVLOKLYHKNA-LEVZQSSMSA-N
MW528.94 g/mol
LogP4.35
Rot. Bonds5

About 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol

1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol (PubChem CID 118138957) has the molecular formula C26H23ClF2N4O4 and a molecular weight of 528.94 g/mol. Its IUPAC name is 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol.

Molecular Properties

Compound Name1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol
PubChem CID118138957
Molecular FormulaC26H23ClF2N4O4
Molecular Weight528.94 g/mol
Exact Mass528.14
IUPAC Name1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol
SMILESCC1(O)CC(O)(c2ncc(-c3ccc4nc5c(n4c3)[C@@H](c3cc(Cl)ccc3OC(F)F)C[C@H]5O)cn2)C1
InChIInChI=1S/C26H23ClF2N4O4/c1-25(35)11-26(36,12-25)23-30-8-14(9-31-23)13-2-5-20-32-21-18(34)7-17(22(21)33(20)10-13)16-6-15(27)3-4-19(16)37-24(28)29/h2-6,8-10,17-18,24,34-36H,7,11-12H2,1H3/t17-,18-,25?,26?/m1/s1
InChIKeyCQYLVLOKLYHKNA-LEVZQSSMSA-N
XLogP4.35
TPSA113.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.94
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol?
The IUPAC name of 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol (CID 118138957) is 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol.
What is the SMILES notation for 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol?
The canonical SMILES for 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol is CC1(O)CC(O)(c2ncc(-c3ccc4nc5c(n4c3)[C@@H](c3cc(Cl)ccc3OC(F)F)C[C@H]5O)cn2)C1.
What is the InChIKey of 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol?
The InChIKey is CQYLVLOKLYHKNA-LEVZQSSMSA-N. The full InChI is InChI=1S/C26H23ClF2N4O4/c1-25(35)11-26(36,12-25)23-30-8-14(9-31-23)13-2-5-20-32-21-18(34)7-17(22(21)33(20)10-13)16-6-15(27)3-4-19(16)37-24(28)29/h2-6,8-10,17-18,24,34-36H,7,11-12H2,1H3/t17-,18-,25?,26?/m1/s1.
What are the key properties of 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol?
1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol has a molecular weight of 528.94 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-methylcyclobutane-1,3-diol is sourced from PubChem (CID 118138957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).