N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide

C25H22ClF3N8O4S2 — CID 155380379

About N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide

N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide (PubChem CID 155380379) has the molecular formula C25H22ClF3N8O4S2 and a molecular weight of 655.08 g/mol. Its IUPAC name is N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide
• PubChem CID: 155380379
• Molecular Formula: C25H22ClF3N8O4S2
• Molecular Weight: 655.08 g/mol
• Exact Mass: 654.08
• IUPAC Name: N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide
• SMILES: O=C1NC2(CO1)CN(S(=O)(=O)N[C@H]1CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C1)C2
• InChI: InChI=1S/C25H22ClF3N8O4S2/c26-16-7-13(27)1-2-15(16)20-19(17-3-5-37(33-17)23(28)29)18-8-14(9-36(18)21(31-20)22-30-4-6-42-22)34-43(39,40)35-10-25(11-35)12-41-24(38)32-25/h1-7,14,20,23,34H,8-12H2,(H,32,38)/t14-,20-/m0/s1
• InChIKey: AWFUMSSOFQWLLT-XOBRGWDASA-N
• XLogP: 3.14
• TPSA: 134.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.08
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide?

The IUPAC name of N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide (CID 155380379) is N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide.

What is the SMILES notation for N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide?

The canonical SMILES for N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide is O=C1NC2(CO1)CN(S(=O)(=O)N[C@H]1CC3=C(c4ccn(C(F)F)n4)[C@H](c4ccc(F)cc4Cl)N=C(c4nccs4)N3C1)C2.

What is the InChIKey of N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide?

The InChIKey is AWFUMSSOFQWLLT-XOBRGWDASA-N. The full InChI is InChI=1S/C25H22ClF3N8O4S2/c26-16-7-13(27)1-2-15(16)20-19(17-3-5-37(33-17)23(28)29)18-8-14(9-36(18)21(31-20)22-30-4-6-42-22)34-43(39,40)35-10-25(11-35)12-41-24(38)32-25/h1-7,14,20,23,34H,8-12H2,(H,32,38)/t14-,20-/m0/s1.

What are the key properties of N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide?

N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide has a molecular weight of 655.08 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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]-6-oxo-7-oxa-2,5-diazaspiro[3.4]octane-2-sulfonamide is sourced from PubChem (CID 155380379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).