ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate

C28H32ClF2N4O7P — CID 118322261

IUPACethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(OCC)OCC)ccc12
InChIInChI=1S/C28H32ClF2N4O7P/c1-4-40-28(38)26-20-11-10-19(43(39,41-5-2)42-6-3)13-22(20)35(33-26)16-24(36)34-15-18(30)12-23(34)27(37)32-14-17-8-7-9-21(29)25(17)31/h7-11,13,18,23H,4-6,12,14-16H2,1-3H3,(H,32,37)/t18-,23+/m1/s1
InChIKeyHPADUPGIEWIOHX-JPYJTQIMSA-N
MW641.01 g/mol
LogP4.15
Rot. Bonds12

About ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate

ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate (PubChem CID 118322261) has the molecular formula C28H32ClF2N4O7P and a molecular weight of 641.01 g/mol. Its IUPAC name is ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate
PubChem CID118322261
Molecular FormulaC28H32ClF2N4O7P
Molecular Weight641.01 g/mol
Exact Mass640.17
IUPAC Nameethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(OCC)OCC)ccc12
InChIInChI=1S/C28H32ClF2N4O7P/c1-4-40-28(38)26-20-11-10-19(43(39,41-5-2)42-6-3)13-22(20)35(33-26)16-24(36)34-15-18(30)12-23(34)27(37)32-14-17-8-7-9-21(29)25(17)31/h7-11,13,18,23H,4-6,12,14-16H2,1-3H3,(H,32,37)/t18-,23+/m1/s1
InChIKeyHPADUPGIEWIOHX-JPYJTQIMSA-N
XLogP4.15
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.01
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate (CID 118322261) is ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(OCC)OCC)ccc12.
What is the InChIKey of ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate?
The InChIKey is HPADUPGIEWIOHX-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H32ClF2N4O7P/c1-4-40-28(38)26-20-11-10-19(43(39,41-5-2)42-6-3)13-22(20)35(33-26)16-24(36)34-15-18(30)12-23(34)27(37)32-14-17-8-7-9-21(29)25(17)31/h7-11,13,18,23H,4-6,12,14-16H2,1-3H3,(H,32,37)/t18-,23+/m1/s1.
What are the key properties of ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate?
ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate has a molecular weight of 641.01 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindazole-3-carboxylate is sourced from PubChem (CID 118322261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).