[4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate

C34H33ClF3N6O7S- — CID 135323569

IUPAC[4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(CS(=O)[O-])n2)C(F)(F)F)n1
InChIInChI=1S/C34H34ClF3N6O7S/c1-21-9-12-44(41-21)25-15-23(35)7-8-24(25)30(34(36,37)38)51-29-16-28(39-27(40-29)19-52(48)49)42-13-10-33(11-14-42)17-26(31(45)46)43(20-33)32(47)50-18-22-5-3-2-4-6-22/h2-9,12,15-16,26,30H,10-11,13-14,17-20H2,1H3,(H,45,46)(H,48,49)/p-1/t26?,30-/m1/s1
InChIKeyYOQJBOAEBACLDS-NPRFROTHSA-M
MW762.19 g/mol
LogP5.77
Rot. Bonds10

About [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate

[4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate (PubChem CID 135323569) has the molecular formula C34H33ClF3N6O7S- and a molecular weight of 762.19 g/mol. Its IUPAC name is [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate
PubChem CID135323569
Molecular FormulaC34H33ClF3N6O7S-
Molecular Weight762.19 g/mol
Exact Mass761.18
IUPAC Name[4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(CS(=O)[O-])n2)C(F)(F)F)n1
InChIInChI=1S/C34H34ClF3N6O7S/c1-21-9-12-44(41-21)25-15-23(35)7-8-24(25)30(34(36,37)38)51-29-16-28(39-27(40-29)19-52(48)49)42-13-10-33(11-14-42)17-26(31(45)46)43(20-33)32(47)50-18-22-5-3-2-4-6-22/h2-9,12,15-16,26,30H,10-11,13-14,17-20H2,1H3,(H,45,46)(H,48,49)/p-1/t26?,30-/m1/s1
InChIKeyYOQJBOAEBACLDS-NPRFROTHSA-M
XLogP5.77
TPSA163.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.19
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate (CID 135323569) is [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(CS(=O)[O-])n2)C(F)(F)F)n1.
What is the InChIKey of [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate?
The InChIKey is YOQJBOAEBACLDS-NPRFROTHSA-M. The full InChI is InChI=1S/C34H34ClF3N6O7S/c1-21-9-12-44(41-21)25-15-23(35)7-8-24(25)30(34(36,37)38)51-29-16-28(39-27(40-29)19-52(48)49)42-13-10-33(11-14-42)17-26(31(45)46)43(20-33)32(47)50-18-22-5-3-2-4-6-22/h2-9,12,15-16,26,30H,10-11,13-14,17-20H2,1H3,(H,45,46)(H,48,49)/p-1/t26?,30-/m1/s1.
What are the key properties of [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate?
[4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate has a molecular weight of 762.19 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carboxy-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 135323569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).