methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate

C28H27ClF3N7O3S — CID 155380420

About methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate

methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate (PubChem CID 155380420) has the molecular formula C28H27ClF3N7O3S and a molecular weight of 634.08 g/mol. Its IUPAC name is methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate
• PubChem CID: 155380420
• Molecular Formula: C28H27ClF3N7O3S
• Molecular Weight: 634.08 g/mol
• Exact Mass: 633.15
• IUPAC Name: methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)CC1
• InChI: InChI=1S/C28H27ClF3N7O3S/c1-42-26(40)15-4-8-37(9-5-15)28(41)34-17-13-21-22(20-6-10-39(36-20)27(31)32)23(18-3-2-16(30)12-19(18)29)35-24(38(21)14-17)25-33-7-11-43-25/h2-3,6-7,10-12,15,17,23,27H,4-5,8-9,13-14H2,1H3,(H,34,41)/t17-,23-/m0/s1
• InChIKey: CNSICFJQWPJDJG-SBUREZEXSA-N
• XLogP: 5.11
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.08
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate (CID 155380420) is methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)N[C@H]2CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C2)CC1.

What is the InChIKey of methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate?

The InChIKey is CNSICFJQWPJDJG-SBUREZEXSA-N. The full InChI is InChI=1S/C28H27ClF3N7O3S/c1-42-26(40)15-4-8-37(9-5-15)28(41)34-17-13-21-22(20-6-10-39(36-20)27(31)32)23(18-3-2-16(30)12-19(18)29)35-24(38(21)14-17)25-33-7-11-43-25/h2-3,6-7,10-12,15,17,23,27H,4-5,8-9,13-14H2,1H3,(H,34,41)/t17-,23-/m0/s1.

What are the key properties of methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate?

methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 634.08 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 155380420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).