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

C23H21ClF3N5O3S — CID 155380747

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

(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (PubChem CID 155380747) has the molecular formula C23H21ClF3N5O3S and a molecular weight of 539.97 g/mol. Its IUPAC name is (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

Molecular Properties

• Compound Name: (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
• PubChem CID: 155380747
• Molecular Formula: C23H21ClF3N5O3S
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.10
• IUPAC Name: (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
• SMILES: OCCOC[C@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C23H21ClF3N5O3S/c24-15-9-13(25)1-2-14(15)19-18(16-3-5-32(30-16)22(26)27)17-10-23(34,12-35-7-6-33)11-31(17)20(29-19)21-28-4-8-36-21/h1-5,8-9,19,22,33-34H,6-7,10-12H2/t19-,23-/m0/s1
• InChIKey: NJIWJWFEBQFCHZ-CVDCTZTESA-N
• XLogP: 3.89
• TPSA: 96.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (CID 155380747) is (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

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

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

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

The InChIKey is NJIWJWFEBQFCHZ-CVDCTZTESA-N. The full InChI is InChI=1S/C23H21ClF3N5O3S/c24-15-9-13(25)1-2-14(15)19-18(16-3-5-32(30-16)22(26)27)17-10-23(34,12-35-7-6-33)11-31(17)20(29-19)21-28-4-8-36-21/h1-5,8-9,19,22,33-34H,6-7,10-12H2/t19-,23-/m0/s1.

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

(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol has a molecular weight of 539.97 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(2-hydroxyethoxymethyl)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is sourced from PubChem (CID 155380747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).