2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole

C25H23ClF3N5S — CID 149117747

About 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole

2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole (PubChem CID 149117747) has the molecular formula C25H23ClF3N5S and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole
• PubChem CID: 149117747
• Molecular Formula: C25H23ClF3N5S
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole
• SMILES: CC1CCCC12CC1=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N1C2
• InChI: InChI=1S/C25H23ClF3N5S/c1-14-3-2-6-25(14)10-19-20(15-11-31-34(12-15)24(28)29)21(17-5-4-16(27)9-18(17)26)32-22(33(19)13-25)23-30-7-8-35-23/h4-5,7-9,11-12,14,21,24H,2-3,6,10,13H2,1H3/t14?,21-,25?/m0/s1
• InChIKey: QYXFPFMRWSMAAA-LNNYADQYSA-N
• XLogP: 6.95
• TPSA: 46.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole?

The IUPAC name of 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole (CID 149117747) is 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole.

What is the SMILES notation for 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole?

The canonical SMILES for 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole is CC1CCCC12CC1=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N1C2.

What is the InChIKey of 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole?

The InChIKey is QYXFPFMRWSMAAA-LNNYADQYSA-N. The full InChI is InChI=1S/C25H23ClF3N5S/c1-14-3-2-6-25(14)10-19-20(15-11-31-34(12-15)24(28)29)21(17-5-4-16(27)9-18(17)26)32-22(33(19)13-25)23-30-7-8-35-23/h4-5,7-9,11-12,14,21,24H,2-3,6,10,13H2,1H3/t14?,21-,25?/m0/s1.

What are the key properties of 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole?

2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole has a molecular weight of 518.01 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-2'-methylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,1'-cyclopentane]-1-yl]-1,3-thiazole is sourced from PubChem (CID 149117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).