benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate

C27H23F2N7O2 — CID 56970724

IUPACbenzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC(F)(F)C1
InChIInChI=1S/C27H23F2N7O2/c28-27(29)13-21(14-35(17-27)26(37)38-16-18-4-2-1-3-5-18)36-15-24(32-34-36)20-6-7-23-22(12-20)25(33-31-23)19-8-10-30-11-9-19/h1-12,15,21H,13-14,16-17H2,(H,31,33)/t21-/m1/s1
InChIKeyQFYCFHYQSKCPMB-OAQYLSRUSA-N
MW515.52 g/mol
LogP5.10
Rot. Bonds5

About benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate

benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate (PubChem CID 56970724) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate
PubChem CID56970724
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Namebenzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC(F)(F)C1
InChIInChI=1S/C27H23F2N7O2/c28-27(29)13-21(14-35(17-27)26(37)38-16-18-4-2-1-3-5-18)36-15-24(32-34-36)20-6-7-23-22(12-20)25(33-31-23)19-8-10-30-11-9-19/h1-12,15,21H,13-14,16-17H2,(H,31,33)/t21-/m1/s1
InChIKeyQFYCFHYQSKCPMB-OAQYLSRUSA-N
XLogP5.10
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate (CID 56970724) is benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC(F)(F)C1.
What is the InChIKey of benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QFYCFHYQSKCPMB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c28-27(29)13-21(14-35(17-27)26(37)38-16-18-4-2-1-3-5-18)36-15-24(32-34-36)20-6-7-23-22(12-20)25(33-31-23)19-8-10-30-11-9-19/h1-12,15,21H,13-14,16-17H2,(H,31,33)/t21-/m1/s1.
What are the key properties of benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate?
benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 515.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-3,3-difluoro-5-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56970724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).