1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C30H30ClFIN6O7PS — CID 126641616

IUPAC1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCCOP(=O)(OCC)c1nc2c(s1)c(C(N)=O)nn2CC(=O)N1[C@H](I)CC[C@H]1C(=O)Nc1cccc(-c2cc(C(C)=O)ccc2Cl)c1F
InChIInChI=1S/C30H30ClFIN6O7PS/c1-4-45-47(44,46-5-2)30-36-28-26(48-30)25(27(34)42)37-38(28)14-23(41)39-21(11-12-22(39)33)29(43)35-20-8-6-7-17(24(20)32)18-13-16(15(3)40)9-10-19(18)31/h6-10,13,21-22H,4-5,11-12,14H2,1-3H3,(H2,34,42)(H,35,43)/t21-,22-/m0/s1
InChIKeyUVDWZJKVQLRBAF-VXKWHMMOSA-N
MW831.00 g/mol
LogP5.54
Rot. Bonds12

About 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126641616) has the molecular formula C30H30ClFIN6O7PS and a molecular weight of 831.00 g/mol. Its IUPAC name is 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126641616
Molecular FormulaC30H30ClFIN6O7PS
Molecular Weight831.00 g/mol
Exact Mass830.04
IUPAC Name1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCCOP(=O)(OCC)c1nc2c(s1)c(C(N)=O)nn2CC(=O)N1[C@H](I)CC[C@H]1C(=O)Nc1cccc(-c2cc(C(C)=O)ccc2Cl)c1F
InChIInChI=1S/C30H30ClFIN6O7PS/c1-4-45-47(44,46-5-2)30-36-28-26(48-30)25(27(34)42)37-38(28)14-23(41)39-21(11-12-22(39)33)29(43)35-20-8-6-7-17(24(20)32)18-13-16(15(3)40)9-10-19(18)31/h6-10,13,21-22H,4-5,11-12,14H2,1-3H3,(H2,34,42)(H,35,43)/t21-,22-/m0/s1
InChIKeyUVDWZJKVQLRBAF-VXKWHMMOSA-N
XLogP5.54
TPSA175.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.00
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126641616) is 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CCOP(=O)(OCC)c1nc2c(s1)c(C(N)=O)nn2CC(=O)N1[C@H](I)CC[C@H]1C(=O)Nc1cccc(-c2cc(C(C)=O)ccc2Cl)c1F.
What is the InChIKey of 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is UVDWZJKVQLRBAF-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H30ClFIN6O7PS/c1-4-45-47(44,46-5-2)30-36-28-26(48-30)25(27(34)42)37-38(28)14-23(41)39-21(11-12-22(39)33)29(43)35-20-8-6-7-17(24(20)32)18-13-16(15(3)40)9-10-19(18)31/h6-10,13,21-22H,4-5,11-12,14H2,1-3H3,(H2,34,42)(H,35,43)/t21-,22-/m0/s1.
What are the key properties of 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 831.00 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,5R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-5-iodopyrrolidin-1-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126641616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).