1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide

C29H23F5N8O4 — CID 126643296

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide
SMILESCc1cc2ncc(-c3ccc4c(c3)c(C(N)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)cn2n1
InChIInChI=1S/C29H23F5N8O4/c1-14-7-23-36-10-16(11-42(23)38-14)15-5-6-20-18(8-15)26(27(35)44)39-41(20)13-24(43)40-12-17(30)9-21(40)28(45)37-19-3-2-4-22(25(19)31)46-29(32,33)34/h2-8,10-11,17,21H,9,12-13H2,1H3,(H2,35,44)(H,37,45)/t17-,21+/m1/s1
InChIKeyLJXURCISAOOUHE-UTKZUKDTSA-N
MW642.55 g/mol
LogP3.77
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide (PubChem CID 126643296) has the molecular formula C29H23F5N8O4 and a molecular weight of 642.55 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide
PubChem CID126643296
Molecular FormulaC29H23F5N8O4
Molecular Weight642.55 g/mol
Exact Mass642.18
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide
SMILESCc1cc2ncc(-c3ccc4c(c3)c(C(N)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)cn2n1
InChIInChI=1S/C29H23F5N8O4/c1-14-7-23-36-10-16(11-42(23)38-14)15-5-6-20-18(8-15)26(27(35)44)39-41(20)13-24(43)40-12-17(30)9-21(40)28(45)37-19-3-2-4-22(25(19)31)46-29(32,33)34/h2-8,10-11,17,21H,9,12-13H2,1H3,(H2,35,44)(H,37,45)/t17-,21+/m1/s1
InChIKeyLJXURCISAOOUHE-UTKZUKDTSA-N
XLogP3.77
TPSA149.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide (CID 126643296) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide is Cc1cc2ncc(-c3ccc4c(c3)c(C(N)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)cn2n1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
The InChIKey is LJXURCISAOOUHE-UTKZUKDTSA-N. The full InChI is InChI=1S/C29H23F5N8O4/c1-14-7-23-36-10-16(11-42(23)38-14)15-5-6-20-18(8-15)26(27(35)44)39-41(20)13-24(43)40-12-17(30)9-21(40)28(45)37-19-3-2-4-22(25(19)31)46-29(32,33)34/h2-8,10-11,17,21H,9,12-13H2,1H3,(H2,35,44)(H,37,45)/t17-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide has a molecular weight of 642.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide is sourced from PubChem (CID 126643296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).