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

C24H20ClF3N6O4S — CID 155014522

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

methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate (PubChem CID 155014522) has the molecular formula C24H20ClF3N6O4S and a molecular weight of 580.98 g/mol. Its IUPAC name is methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate
• PubChem CID: 155014522
• Molecular Formula: C24H20ClF3N6O4S
• Molecular Weight: 580.98 g/mol
• Exact Mass: 580.09
• IUPAC Name: methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate
• SMILES: COC(=O)N[C@]1(C(=O)OC)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C24H20ClF3N6O4S/c1-37-21(35)24(31-23(36)38-2)10-16-17(15-5-7-34(32-15)22(27)28)18(13-4-3-12(26)9-14(13)25)30-19(33(16)11-24)20-29-6-8-39-20/h3-9,18,22H,10-11H2,1-2H3,(H,31,36)/t18-,24+/m0/s1
• InChIKey: OQPGOCPUPAIAAE-MHECFPHRSA-N
• XLogP: 4.41
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.98
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate (CID 155014522) is methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is OQPGOCPUPAIAAE-MHECFPHRSA-N. The full InChI is InChI=1S/C24H20ClF3N6O4S/c1-37-21(35)24(31-23(36)38-2)10-16-17(15-5-7-34(32-15)22(27)28)18(13-4-3-12(26)9-14(13)25)30-19(33(16)11-24)20-29-6-8-39-20/h3-9,18,22H,10-11H2,1-2H3,(H,31,36)/t18-,24+/m0/s1.

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

methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate has a molecular weight of 580.98 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate is sourced from PubChem (CID 155014522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).