ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate

C29H29FN6O2 — CID 171533501

IUPACethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-n3nc(-c4cccc5nn(C)cc45)c4ccc(F)c(C)c43)cn2)CC1
InChIInChI=1S/C29H29FN6O2/c1-4-38-29(37)19-12-14-35(15-13-19)26-11-8-20(16-31-26)36-28-18(2)24(30)10-9-22(28)27(33-36)21-6-5-7-25-23(21)17-34(3)32-25/h5-11,16-17,19H,4,12-15H2,1-3H3
InChIKeySTSRJXGXWZDWPR-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.20
Rot. Bonds5

About ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 171533501) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID171533501
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Nameethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-n3nc(-c4cccc5nn(C)cc45)c4ccc(F)c(C)c43)cn2)CC1
InChIInChI=1S/C29H29FN6O2/c1-4-38-29(37)19-12-14-35(15-13-19)26-11-8-20(16-31-26)36-28-18(2)24(30)10-9-22(28)27(33-36)21-6-5-7-25-23(21)17-34(3)32-25/h5-11,16-17,19H,4,12-15H2,1-3H3
InChIKeySTSRJXGXWZDWPR-UHFFFAOYSA-N
XLogP5.20
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 171533501) is ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(-n3nc(-c4cccc5nn(C)cc45)c4ccc(F)c(C)c43)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is STSRJXGXWZDWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-4-38-29(37)19-12-14-35(15-13-19)26-11-8-20(16-31-26)36-28-18(2)24(30)10-9-22(28)27(33-36)21-6-5-7-25-23(21)17-34(3)32-25/h5-11,16-17,19H,4,12-15H2,1-3H3.
What are the key properties of ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[6-fluoro-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 171533501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).