QODUBWPKNXMVPX-IDISGSTGSA-N

C₃₁H₂₉ClF₃N₇O₃S₂ — CID 155380624

About QODUBWPKNXMVPX-IDISGSTGSA-N

QODUBWPKNXMVPX-IDISGSTGSA-N (PubChem CID 155380624) has the molecular formula C₃₁H₂₉ClF₃N₇O₃S₂ and a molecular weight of 704.20 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-phenylpiperidine-1-sulfonamide.

Molecular Properties

• Compound Name: QODUBWPKNXMVPX-IDISGSTGSA-N
• PubChem CID: 155380624
• Molecular Formula: C₃₁H₂₉ClF₃N₇O₃S₂
• Molecular Weight: 704.20 g/mol
• Exact Mass: 703.14
• 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-phenylpiperidine-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)(c2ccccc2)CC1
• InChI: InChI=1S/C31H29ClF3N7O3S2/c32-23-16-20(33)6-7-22(23)27-26(24-8-12-42(38-24)30(34)35)25-17-21(18-41(25)28(37-27)29-36-11-15-46-29)39-47(44,45)40-13-9-31(43,10-14-40)19-4-2-1-3-5-19/h1-8,11-12,15-16,21,27,30,39,43H,9-10,13-14,17-18H2/t21-,27-/m0/s1
• InChIKey: QODUBWPKNXMVPX-IDISGSTGSA-N
• XLogP: 5.33
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.20
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of QODUBWPKNXMVPX-IDISGSTGSA-N?

The IUPAC name of QODUBWPKNXMVPX-IDISGSTGSA-N (CID 155380624) 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-phenylpiperidine-1-sulfonamide.

What is the SMILES notation for QODUBWPKNXMVPX-IDISGSTGSA-N?

The canonical SMILES for QODUBWPKNXMVPX-IDISGSTGSA-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)(c2ccccc2)CC1.

What is the InChIKey of QODUBWPKNXMVPX-IDISGSTGSA-N?

The InChIKey is QODUBWPKNXMVPX-IDISGSTGSA-N. The full InChI is InChI=1S/C31H29ClF3N7O3S2/c32-23-16-20(33)6-7-22(23)27-26(24-8-12-42(38-24)30(34)35)25-17-21(18-41(25)28(37-27)29-36-11-15-46-29)39-47(44,45)40-13-9-31(43,10-14-40)19-4-2-1-3-5-19/h1-8,11-12,15-16,21,27,30,39,43H,9-10,13-14,17-18H2/t21-,27-/m0/s1.

What are the key properties of QODUBWPKNXMVPX-IDISGSTGSA-N?

QODUBWPKNXMVPX-IDISGSTGSA-N has a molecular weight of 704.20 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for QODUBWPKNXMVPX-IDISGSTGSA-N is sourced from PubChem (CID 155380624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155380624 — identifiers, structure, computed properties (public domain)

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