1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide

C28H28FN9O5S — CID 139292294

IUPAC1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide
SMILESC=C/C(=C\c1c(C(N)=O)nn(CC(=O)N2CC(F)CC2C(=O)Nc2cnc3ccc(S(C)(=O)=O)cn23)c1C)c1ccnnc1
InChIInChI=1S/C28H28FN9O5S/c1-4-17(18-7-8-32-33-11-18)9-21-16(2)38(35-26(21)27(30)40)15-25(39)36-13-19(29)10-22(36)28(41)34-24-12-31-23-6-5-20(14-37(23)24)44(3,42)43/h4-9,11-12,14,19,22H,1,10,13,15H2,2-3H3,(H2,30,40)(H,34,41)/b17-9+
InChIKeyDPNNMLPCTGLBAV-RQZCQDPDSA-N
MW621.66 g/mol
LogP1.44
Rot. Bonds9

About 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide

1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide (PubChem CID 139292294) has the molecular formula C28H28FN9O5S and a molecular weight of 621.66 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide
PubChem CID139292294
Molecular FormulaC28H28FN9O5S
Molecular Weight621.66 g/mol
Exact Mass621.19
IUPAC Name1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide
SMILESC=C/C(=C\c1c(C(N)=O)nn(CC(=O)N2CC(F)CC2C(=O)Nc2cnc3ccc(S(C)(=O)=O)cn23)c1C)c1ccnnc1
InChIInChI=1S/C28H28FN9O5S/c1-4-17(18-7-8-32-33-11-18)9-21-16(2)38(35-26(21)27(30)40)15-25(39)36-13-19(29)10-22(36)28(41)34-24-12-31-23-6-5-20(14-37(23)24)44(3,42)43/h4-9,11-12,14,19,22H,1,10,13,15H2,2-3H3,(H2,30,40)(H,34,41)/b17-9+
InChIKeyDPNNMLPCTGLBAV-RQZCQDPDSA-N
XLogP1.44
TPSA187.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide (CID 139292294) is 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide is C=C/C(=C\c1c(C(N)=O)nn(CC(=O)N2CC(F)CC2C(=O)Nc2cnc3ccc(S(C)(=O)=O)cn23)c1C)c1ccnnc1.
What is the InChIKey of 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide?
The InChIKey is DPNNMLPCTGLBAV-RQZCQDPDSA-N. The full InChI is InChI=1S/C28H28FN9O5S/c1-4-17(18-7-8-32-33-11-18)9-21-16(2)38(35-26(21)27(30)40)15-25(39)36-13-19(29)10-22(36)28(41)34-24-12-31-23-6-5-20(14-37(23)24)44(3,42)43/h4-9,11-12,14,19,22H,1,10,13,15H2,2-3H3,(H2,30,40)(H,34,41)/b17-9+.
What are the key properties of 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide?
1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide has a molecular weight of 621.66 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[(6-methylsulfonylimidazo[1,2-a]pyridin-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(1E)-2-pyridazin-4-ylbuta-1,3-dienyl]pyrazole-3-carboxamide is sourced from PubChem (CID 139292294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).