N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide

C34H33ClF3N7O4S2 — CID 155382581

IUPACN-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide
SMILESO=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1C2CCC1CC(O)(C(O)c1ccccn1)C2
InChIInChI=1S/C34H33ClF3N7O4S2/c35-23-13-20(36)6-7-22(23)28-27(24-8-11-45(42-24)33(37)38)26-14-21(17-44(26)31(41-28)32-40-10-12-50-32)43-51(48,49)29-18-4-5-19(29)16-34(47,15-18)30(46)25-3-1-2-9-39-25/h1-3,6-13,18-19,21,28-30,33,43,46-47H,4-5,14-17H2/t18?,19?,21?,28-,29?,30?,34?/m0/s1
InChIKeyWJDSNYZPIRTEKI-JEUQJCKRSA-N
MW760.26 g/mol
LogP5.48
Rot. Bonds9

About N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide

N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide (PubChem CID 155382581) has the molecular formula C34H33ClF3N7O4S2 and a molecular weight of 760.26 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide
PubChem CID155382581
Molecular FormulaC34H33ClF3N7O4S2
Molecular Weight760.26 g/mol
Exact Mass759.17
IUPAC NameN-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide
SMILESO=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1C2CCC1CC(O)(C(O)c1ccccn1)C2
InChIInChI=1S/C34H33ClF3N7O4S2/c35-23-13-20(36)6-7-22(23)28-27(24-8-11-45(42-24)33(37)38)26-14-21(17-44(26)31(41-28)32-40-10-12-50-32)43-51(48,49)29-18-4-5-19(29)16-34(47,15-18)30(46)25-3-1-2-9-39-25/h1-3,6-13,18-19,21,28-30,33,43,46-47H,4-5,14-17H2/t18?,19?,21?,28-,29?,30?,34?/m0/s1
InChIKeyWJDSNYZPIRTEKI-JEUQJCKRSA-N
XLogP5.48
TPSA145.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.26
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide 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 N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide?
The IUPAC name of N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide (CID 155382581) is N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide.
What is the SMILES notation for N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide?
The canonical SMILES for N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide is O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1C2CCC1CC(O)(C(O)c1ccccn1)C2.
What is the InChIKey of N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide?
The InChIKey is WJDSNYZPIRTEKI-JEUQJCKRSA-N. The full InChI is InChI=1S/C34H33ClF3N7O4S2/c35-23-13-20(36)6-7-22(23)28-27(24-8-11-45(42-24)33(37)38)26-14-21(17-44(26)31(41-28)32-40-10-12-50-32)43-51(48,49)29-18-4-5-19(29)16-34(47,15-18)30(46)25-3-1-2-9-39-25/h1-3,6-13,18-19,21,28-30,33,43,46-47H,4-5,14-17H2/t18?,19?,21?,28-,29?,30?,34?/m0/s1.
What are the key properties of N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide?
N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide has a molecular weight of 760.26 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-[hydroxy(pyridin-2-yl)methyl]bicyclo[3.2.1]octane-8-sulfonamide is sourced from PubChem (CID 155382581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).