benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate

C27H25FN4O3 — CID 67025956

IUPACbenzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate
SMILESNC(=O)c1cc(F)cc2cn(-c3ccc(C4CCCN(C(=O)OCc5ccccc5)C4)cc3)nc12
InChIInChI=1S/C27H25FN4O3/c28-22-13-21-16-32(30-25(21)24(14-22)26(29)33)23-10-8-19(9-11-23)20-7-4-12-31(15-20)27(34)35-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,16,20H,4,7,12,15,17H2,(H2,29,33)
InChIKeyXTEFOFDJZDVURS-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.78
Rot. Bonds5

About benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate

benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 67025956) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID67025956
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Namebenzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate
SMILESNC(=O)c1cc(F)cc2cn(-c3ccc(C4CCCN(C(=O)OCc5ccccc5)C4)cc3)nc12
InChIInChI=1S/C27H25FN4O3/c28-22-13-21-16-32(30-25(21)24(14-22)26(29)33)23-10-8-19(9-11-23)20-7-4-12-31(15-20)27(34)35-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,16,20H,4,7,12,15,17H2,(H2,29,33)
InChIKeyXTEFOFDJZDVURS-UHFFFAOYSA-N
XLogP4.78
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate (CID 67025956) is benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate is NC(=O)c1cc(F)cc2cn(-c3ccc(C4CCCN(C(=O)OCc5ccccc5)C4)cc3)nc12.
What is the InChIKey of benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is XTEFOFDJZDVURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c28-22-13-21-16-32(30-25(21)24(14-22)26(29)33)23-10-8-19(9-11-23)20-7-4-12-31(15-20)27(34)35-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,16,20H,4,7,12,15,17H2,(H2,29,33).
What are the key properties of benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate?
benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67025956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).