benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate

C26H28FN5O2 — CID 71089830

IUPACbenzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)c1nn(-c2ncc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]2)c2c(F)cccc12
InChIInChI=1S/C26H28FN5O2/c1-17(2)23-20-9-6-10-21(27)24(20)32(30-23)25-28-15-22(29-25)19-11-13-31(14-12-19)26(33)34-16-18-7-4-3-5-8-18/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,28,29)
InChIKeyACKJLNVJQHYGAK-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.53
Rot. Bonds5

About benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate

benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate (PubChem CID 71089830) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate
PubChem CID71089830
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Namebenzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)c1nn(-c2ncc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]2)c2c(F)cccc12
InChIInChI=1S/C26H28FN5O2/c1-17(2)23-20-9-6-10-21(27)24(20)32(30-23)25-28-15-22(29-25)19-11-13-31(14-12-19)26(33)34-16-18-7-4-3-5-8-18/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,28,29)
InChIKeyACKJLNVJQHYGAK-UHFFFAOYSA-N
XLogP5.53
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate (CID 71089830) is benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate is CC(C)c1nn(-c2ncc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]2)c2c(F)cccc12.
What is the InChIKey of benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is ACKJLNVJQHYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-17(2)23-20-9-6-10-21(27)24(20)32(30-23)25-28-15-22(29-25)19-11-13-31(14-12-19)26(33)34-16-18-7-4-3-5-8-18/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,28,29).
What are the key properties of benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate?
benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(7-fluoro-3-propan-2-ylindazol-1-yl)-1H-imidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71089830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).