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

C22H20ClF3N6S — CID 138724759

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

(3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 138724759) has the molecular formula C22H20ClF3N6S and a molecular weight of 492.96 g/mol. Its IUPAC name is (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 138724759
• Molecular Formula: C22H20ClF3N6S
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.11
• IUPAC Name: (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: CC[C@@]1(N)CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C22H20ClF3N6S/c1-2-22(27)8-16-17(12-9-29-32(10-12)21(25)26)18(14-4-3-13(24)7-15(14)23)30-19(31(16)11-22)20-28-5-6-33-20/h3-7,9-10,18,21H,2,8,11,27H2,1H3/t18-,22+/m0/s1
• InChIKey: VVQBNCUIUKVKJF-PGRDOPGGSA-N
• XLogP: 5.25
• TPSA: 72.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine (CID 138724759) is (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine.

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

The canonical SMILES for (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine is CC[C@@]1(N)CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.

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

The InChIKey is VVQBNCUIUKVKJF-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H20ClF3N6S/c1-2-22(27)8-16-17(12-9-29-32(10-12)21(25)26)18(14-4-3-13(24)7-15(14)23)30-19(31(16)11-22)20-28-5-6-33-20/h3-7,9-10,18,21H,2,8,11,27H2,1H3/t18-,22+/m0/s1.

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

(3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 492.96 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 138724759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).