1-[2-[(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 126641365

IUPAC1-[2-[(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)N1C2C[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-HWOJSTDLSA-N
MW717.12 g/mol
LogP4.77
Rot. Bonds12

About 1-[2-[(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-[(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 126641365) has the molecular formula C31H31ClFN6O7PS and a molecular weight of 717.12 g/mol. Its IUPAC name is 1-[2-[(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-[(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 CID126641365
Molecular FormulaC31H31ClFN6O7PS
Molecular Weight717.12 g/mol
Exact Mass716.14
IUPAC Name1-[2-[(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)N1C2C[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-HWOJSTDLSA-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-[(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

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Related Compounds

CID 126643099
CID 126643099
CID 126643157
CID 126643157
CID 126615820
CID 126615820
CID 126617596
CID 126617596
CID 126618493
CID 126618493
CID 126622933
CID 126622933
CID 126628913
CID 126628913
CID 126641407
CID 126641407
CID 126641616
CID 126641616
CID 126670863
CID 126670863
CID 126670867
CID 126670867
CID 126671217
CID 126671217

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(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-[(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 126641365) is 1-[2-[(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-[(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-[(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)N1C2C[C@@H]2C[C@H]1C(=O)Nc1cccc(-c2cc(C(C)=O)ccc2Cl)c1F.
What is the InChIKey of 1-[2-[(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-HWOJSTDLSA-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-[(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-[(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-[(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 126641365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).