3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide

C25H27FN4O3 — CID 136593738

IUPAC3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NC2(C(=O)N(C)C(C)C)CC2)ccc2n[nH]c(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C25H27FN4O3/c1-15(2)30(3)24(32)25(13-14-25)27-23(31)18-10-12-20-21(22(18)33-4)19(28-29-20)11-7-16-5-8-17(26)9-6-16/h5-12,15H,13-14H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyDQZRJXDBXAQNPY-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.01
Rot. Bonds7

About 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide

3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide (PubChem CID 136593738) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide
PubChem CID136593738
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NC2(C(=O)N(C)C(C)C)CC2)ccc2n[nH]c(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C25H27FN4O3/c1-15(2)30(3)24(32)25(13-14-25)27-23(31)18-10-12-20-21(22(18)33-4)19(28-29-20)11-7-16-5-8-17(26)9-6-16/h5-12,15H,13-14H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyDQZRJXDBXAQNPY-UHFFFAOYSA-N
XLogP4.01
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide (CID 136593738) is 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide is COc1c(C(=O)NC2(C(=O)N(C)C(C)C)CC2)ccc2n[nH]c(C=Cc3ccc(F)cc3)c12.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide?
The InChIKey is DQZRJXDBXAQNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15(2)30(3)24(32)25(13-14-25)27-23(31)18-10-12-20-21(22(18)33-4)19(28-29-20)11-7-16-5-8-17(26)9-6-16/h5-12,15H,13-14H2,1-4H3,(H,27,31)(H,28,29).
What are the key properties of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide?
3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[1-[methyl(propan-2-yl)carbamoyl]cyclopropyl]-2H-indazole-5-carboxamide is sourced from PubChem (CID 136593738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).