1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide

C28H34FN9O3 — CID 118334335

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide
SMILES[H]/N=C/C(=C\C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C28H34FN9O3/c1-3-17(11-30)18-6-7-23-22(9-18)26(27(31)40)34-38(23)16-25(39)37-13-19(29)10-24(37)28(41)33-20-5-4-8-36(14-20)21-12-32-35(2)15-21/h3,6-7,9,11-12,15,19-20,24,30H,4-5,8,10,13-14,16H2,1-2H3,(H2,31,40)(H,33,41)/b17-3+,30-11+/t19-,20?,24+/m1/s1
InChIKeyHBMWKVILIBUQTG-FTYIUDLASA-N
MW563.64 g/mol
LogP1.65
Rot. Bonds8

About 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide (PubChem CID 118334335) has the molecular formula C28H34FN9O3 and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide
PubChem CID118334335
Molecular FormulaC28H34FN9O3
Molecular Weight563.64 g/mol
Exact Mass563.28
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide
SMILES[H]/N=C/C(=C\C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C28H34FN9O3/c1-3-17(11-30)18-6-7-23-22(9-18)26(27(31)40)34-38(23)16-25(39)37-13-19(29)10-24(37)28(41)33-20-5-4-8-36(14-20)21-12-32-35(2)15-21/h3,6-7,9,11-12,15,19-20,24,30H,4-5,8,10,13-14,16H2,1-2H3,(H2,31,40)(H,33,41)/b17-3+,30-11+/t19-,20?,24+/m1/s1
InChIKeyHBMWKVILIBUQTG-FTYIUDLASA-N
XLogP1.65
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide (CID 118334335) is 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide is [H]/N=C/C(=C\C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCCN(c2cnn(C)c2)C1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide?
The InChIKey is HBMWKVILIBUQTG-FTYIUDLASA-N. The full InChI is InChI=1S/C28H34FN9O3/c1-3-17(11-30)18-6-7-23-22(9-18)26(27(31)40)34-38(23)16-25(39)37-13-19(29)10-24(37)28(41)33-20-5-4-8-36(14-20)21-12-32-35(2)15-21/h3,6-7,9,11-12,15,19-20,24,30H,4-5,8,10,13-14,16H2,1-2H3,(H2,31,40)(H,33,41)/b17-3+,30-11+/t19-,20?,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide has a molecular weight of 563.64 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(Z)-1-iminobut-2-en-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 118334335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).