methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C18H16F3N5O4S2 — CID 126756720

About methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756720) has the molecular formula C18H16F3N5O4S2 and a molecular weight of 487.49 g/mol. Its IUPAC name is methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 126756720
• Molecular Formula: C18H16F3N5O4S2
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.06
• IUPAC Name: methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: COC(=O)C1=C2C[C@H](NS(N)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1F
• InChI: InChI=1S/C18H16F3N5O4S2/c1-30-18(27)12-11-6-8(25-32(22,28)29)7-26(11)16(17-23-4-5-31-17)24-15(12)9-2-3-10(19)14(21)13(9)20/h2-5,8,15,25H,6-7H2,1H3,(H2,22,28,29)/t8-,15-/m0/s1
• InChIKey: HGPLRZDHSVWCMZ-AYVTZFPOSA-N
• XLogP: 1.36
• TPSA: 126.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756720) is methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2C[C@H](NS(N)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1F.

What is the InChIKey of methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is HGPLRZDHSVWCMZ-AYVTZFPOSA-N. The full InChI is InChI=1S/C18H16F3N5O4S2/c1-30-18(27)12-11-6-8(25-32(22,28)29)7-26(11)16(17-23-4-5-31-17)24-15(12)9-2-3-10(19)14(21)13(9)20/h2-5,8,15,25H,6-7H2,1H3,(H2,22,28,29)/t8-,15-/m0/s1.

What are the key properties of methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,6S)-6-(sulfamoylamino)-1-(1,3-thiazol-2-yl)-3-(2,3,4-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).