GKDCOJNJPZHEET-SBUREZEXSA-N

C₂₈H₂₆ClF₃N₈O₄S₂ — CID 155380513

About GKDCOJNJPZHEET-SBUREZEXSA-N

GKDCOJNJPZHEET-SBUREZEXSA-N (PubChem CID 155380513) has the molecular formula C₂₈H₂₆ClF₃N₈O₄S₂ and a molecular weight of 695.15 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: GKDCOJNJPZHEET-SBUREZEXSA-N
• PubChem CID: 155380513
• Molecular Formula: C₂₈H₂₆ClF₃N₈O₄S₂
• Molecular Weight: 695.15 g/mol
• Exact Mass: 694.12
• 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide
• SMILES: O=S(=O)(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)N1CCC(O)(c2ncco2)CC1
• InChI: InChI=1S/C28H26ClF3N8O4S2/c29-19-13-16(30)1-2-18(19)23-22(20-3-8-40(36-20)27(31)32)21-14-17(15-39(21)24(35-23)25-33-7-12-45-25)37-46(42,43)38-9-4-28(41,5-10-38)26-34-6-11-44-26/h1-3,6-8,11-13,17,23,27,37,41H,4-5,9-10,14-15H2/t17-,23-/m0/s1
• InChIKey: GKDCOJNJPZHEET-SBUREZEXSA-N
• XLogP: 4.32
• TPSA: 141.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.15
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of GKDCOJNJPZHEET-SBUREZEXSA-N?

The IUPAC name of GKDCOJNJPZHEET-SBUREZEXSA-N (CID 155380513) 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide.

What is the SMILES notation for GKDCOJNJPZHEET-SBUREZEXSA-N?

The canonical SMILES for GKDCOJNJPZHEET-SBUREZEXSA-N is O=S(=O)(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)N1CCC(O)(c2ncco2)CC1.

What is the InChIKey of GKDCOJNJPZHEET-SBUREZEXSA-N?

The InChIKey is GKDCOJNJPZHEET-SBUREZEXSA-N. The full InChI is InChI=1S/C28H26ClF3N8O4S2/c29-19-13-16(30)1-2-18(19)23-22(20-3-8-40(36-20)27(31)32)21-14-17(15-39(21)24(35-23)25-33-7-12-45-25)37-46(42,43)38-9-4-28(41,5-10-38)26-34-6-11-44-26/h1-3,6-8,11-13,17,23,27,37,41H,4-5,9-10,14-15H2/t17-,23-/m0/s1.

What are the key properties of GKDCOJNJPZHEET-SBUREZEXSA-N?

GKDCOJNJPZHEET-SBUREZEXSA-N has a molecular weight of 695.15 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for GKDCOJNJPZHEET-SBUREZEXSA-N is sourced from PubChem (CID 155380513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155380513 — identifiers, structure, computed properties (public domain)

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