(3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol

C28H24ClF3N6OS — CID 155380298

About (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol

(3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (PubChem CID 155380298) has the molecular formula C28H24ClF3N6OS and a molecular weight of 585.06 g/mol. Its IUPAC name is (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

Molecular Properties

• Compound Name: (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
• PubChem CID: 155380298
• Molecular Formula: C28H24ClF3N6OS
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.14
• IUPAC Name: (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
• SMILES: O[C@@]1(CNCc2ccccc2)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C28H24ClF3N6OS/c29-20-12-18(30)6-7-19(20)24-23(21-8-10-38(36-21)27(31)32)22-13-28(39,15-33-14-17-4-2-1-3-5-17)16-37(22)25(35-24)26-34-9-11-40-26/h1-12,24,27,33,39H,13-16H2/t24-,28+/m0/s1
• InChIKey: ZILATXQVVJJKEZ-RBJSKKJNSA-N
• XLogP: 5.67
• TPSA: 78.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?

The IUPAC name of (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (CID 155380298) is (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

What is the SMILES notation for (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?

The canonical SMILES for (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is O[C@@]1(CNCc2ccccc2)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.

What is the InChIKey of (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?

The InChIKey is ZILATXQVVJJKEZ-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H24ClF3N6OS/c29-20-12-18(30)6-7-19(20)24-23(21-8-10-38(36-21)27(31)32)22-13-28(39,15-33-14-17-4-2-1-3-5-17)16-37(22)25(35-24)26-34-9-11-40-26/h1-12,24,27,33,39H,13-16H2/t24-,28+/m0/s1.

What are the key properties of (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?

(3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol has a molecular weight of 585.06 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[(benzylamino)methyl]-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is sourced from PubChem (CID 155380298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).