2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid

C21H17F2N5O3 — CID 175306668

IUPAC2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)O)C4)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H17F2N5O3/c1-10(11-4-12(22)6-13(23)5-11)31-14-2-3-16-15(7-14)19(27-26-16)20-24-17-8-28(21(29)30)9-18(17)25-20/h2-7,10H,8-9H2,1H3,(H,24,25)(H,26,27)(H,29,30)
InChIKeyKHWVSZUHLJYJHU-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.36
Rot. Bonds4

About 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid

2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid (PubChem CID 175306668) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
PubChem CID175306668
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)O)C4)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H17F2N5O3/c1-10(11-4-12(22)6-13(23)5-11)31-14-2-3-16-15(7-14)19(27-26-16)20-24-17-8-28(21(29)30)9-18(17)25-20/h2-7,10H,8-9H2,1H3,(H,24,25)(H,26,27)(H,29,30)
InChIKeyKHWVSZUHLJYJHU-UHFFFAOYSA-N
XLogP4.36
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)ethyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 165179632
5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
CID 165179600
1-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone
CID 174192779
1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone
CID 163364434
(1-methylpyrrolidin-3-yl) 2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 169323246
1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 163364423
1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 163364473
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole
CID 163364437
1-[4-[[2-[5-[2-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 174226622
3-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-3-hydroxypropanenitrile
CID 163364443
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
CID 163364426
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
CID 163364466

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
The IUPAC name of 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid (CID 175306668) is 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid is CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)O)C4)c2c1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
The InChIKey is KHWVSZUHLJYJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-10(11-4-12(22)6-13(23)5-11)31-14-2-3-16-15(7-14)19(27-26-16)20-24-17-8-28(21(29)30)9-18(17)25-20/h2-7,10H,8-9H2,1H3,(H,24,25)(H,26,27)(H,29,30).
What are the key properties of 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid has a molecular weight of 425.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 175306668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).