(3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone

C20H19F3N4O2 — CID 177378135

IUPAC(3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone
SMILESCOc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)N3CCC(F)(F)C3)c2c1
InChIInChI=1S/C20H19F3N4O2/c1-29-17-5-2-13(21)8-12(17)10-24-14-3-4-16-15(9-14)18(26-25-16)19(28)27-7-6-20(22,23)11-27/h2-5,8-9,24H,6-7,10-11H2,1H3,(H,25,26)
InChIKeyRMRANLOUHWBECX-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.80
Rot. Bonds5

About (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone (PubChem CID 177378135) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone
PubChem CID177378135
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone
SMILESCOc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)N3CCC(F)(F)C3)c2c1
InChIInChI=1S/C20H19F3N4O2/c1-29-17-5-2-13(21)8-12(17)10-24-14-3-4-16-15(9-14)18(26-25-16)19(28)27-7-6-20(22,23)11-27/h2-5,8-9,24H,6-7,10-11H2,1H3,(H,25,26)
InChIKeyRMRANLOUHWBECX-UHFFFAOYSA-N
XLogP3.80
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone (CID 177378135) is (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone is COc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)N3CCC(F)(F)C3)c2c1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone?
The InChIKey is RMRANLOUHWBECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-29-17-5-2-13(21)8-12(17)10-24-14-3-4-16-15(9-14)18(26-25-16)19(28)27-7-6-20(22,23)11-27/h2-5,8-9,24H,6-7,10-11H2,1H3,(H,25,26).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone has a molecular weight of 404.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone is sourced from PubChem (CID 177378135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).