[1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid

C27H23ClFN6O7PS — CID 126615820

IUPAC[1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@H]4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(P(=O)(O)O)nc43)c2F)c1
InChIInChI=1S/C27H23ClFN6O7PS/c1-11(36)12-5-6-16(28)15(7-12)14-3-2-4-17(21(14)29)31-26(39)19-9-13-8-18(13)35(19)20(37)10-34-25-23(22(33-34)24(30)38)44-27(32-25)43(40,41)42/h2-7,13,18-19H,8-10H2,1H3,(H2,30,38)(H,31,39)(H2,40,41,42)/t13-,18-,19+/m1/s1
InChIKeyWDBULKVOHPSCTP-ZNOIYHFQSA-N
MW661.01 g/mol
LogP2.68
Rot. Bonds8

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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid

[1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid (PubChem CID 126615820) has the molecular formula C27H23ClFN6O7PS and a molecular weight of 661.01 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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
PubChem CID126615820
Molecular FormulaC27H23ClFN6O7PS
Molecular Weight661.01 g/mol
Exact Mass660.08
IUPAC Name[1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@H]4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(P(=O)(O)O)nc43)c2F)c1
InChIInChI=1S/C27H23ClFN6O7PS/c1-11(36)12-5-6-16(28)15(7-12)14-3-2-4-17(21(14)29)31-26(39)19-9-13-8-18(13)35(19)20(37)10-34-25-23(22(33-34)24(30)38)44-27(32-25)43(40,41)42/h2-7,13,18-19H,8-10H2,1H3,(H2,30,38)(H,31,39)(H2,40,41,42)/t13-,18-,19+/m1/s1
InChIKeyWDBULKVOHPSCTP-ZNOIYHFQSA-N
XLogP2.68
TPSA197.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.01
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid with MolForge

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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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid (CID 126615820) 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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid.
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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid is CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@H]4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(P(=O)(O)O)nc43)c2F)c1.
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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
The InChIKey is WDBULKVOHPSCTP-ZNOIYHFQSA-N. The full InChI is InChI=1S/C27H23ClFN6O7PS/c1-11(36)12-5-6-16(28)15(7-12)14-3-2-4-17(21(14)29)31-26(39)19-9-13-8-18(13)35(19)20(37)10-34-25-23(22(33-34)24(30)38)44-27(32-25)43(40,41)42/h2-7,13,18-19H,8-10H2,1H3,(H2,30,38)(H,31,39)(H2,40,41,42)/t13-,18-,19+/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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
[1-[2-[(1R,3S,5R)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid has a molecular weight of 661.01 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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]-3-carbamoylpyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid is sourced from PubChem (CID 126615820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).