1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C31H31ClFN6O7PS — CID 126628913

IUPAC1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-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]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(-c2cc(C(C)=O)ccc2Cl)c1F
InChIInChI=1S/C31H31ClFN6O7PS/c1-4-45-47(44,46-5-2)31-36-29-27(48-31)26(28(34)42)37-38(29)14-24(41)39-22-12-17(22)13-23(39)30(43)35-21-8-6-7-18(25(21)33)19-11-16(15(3)40)9-10-20(19)32/h6-11,17,22-23H,4-5,12-14H2,1-3H3,(H2,34,42)(H,35,43)/t17-,22-,23+/m1/s1
InChIKeyXTSOQUALMJCMSY-ZQMYSKGWSA-N
MW717.12 g/mol
LogP4.77
Rot. Bonds12

About 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126628913) has the molecular formula C31H31ClFN6O7PS and a molecular weight of 717.12 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126628913
Molecular FormulaC31H31ClFN6O7PS
Molecular Weight717.12 g/mol
Exact Mass716.14
IUPAC Name1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-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]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(-c2cc(C(C)=O)ccc2Cl)c1F
InChIInChI=1S/C31H31ClFN6O7PS/c1-4-45-47(44,46-5-2)31-36-29-27(48-31)26(28(34)42)37-38(29)14-24(41)39-22-12-17(22)13-23(39)30(43)35-21-8-6-7-18(25(21)33)19-11-16(15(3)40)9-10-20(19)32/h6-11,17,22-23H,4-5,12-14H2,1-3H3,(H2,34,42)(H,35,43)/t17-,22-,23+/m1/s1
InChIKeyXTSOQUALMJCMSY-ZQMYSKGWSA-N
XLogP4.77
TPSA175.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.12
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126628913) is 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-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]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(-c2cc(C(C)=O)ccc2Cl)c1F.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is XTSOQUALMJCMSY-ZQMYSKGWSA-N. The full InChI is InChI=1S/C31H31ClFN6O7PS/c1-4-45-47(44,46-5-2)31-36-29-27(48-31)26(28(34)42)37-38(29)14-24(41)39-22-12-17(22)13-23(39)30(43)35-21-8-6-7-18(25(21)33)19-11-16(15(3)40)9-10-20(19)32/h6-11,17,22-23H,4-5,12-14H2,1-3H3,(H2,34,42)(H,35,43)/t17-,22-,23+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 717.12 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-diethoxyphosphorylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126628913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).