tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate

C29H35FN8O3 — CID 86691102

IUPACtert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIInChI=1S/C29H35FN8O3/c1-18-24(17-37(35-18)22-8-12-36(13-9-22)28(39)41-29(3,4)5)20-14-26(27(31)32-16-20)40-19(2)23-15-21(30)6-7-25(23)38-33-10-11-34-38/h6-7,10-11,14-17,19,22H,8-9,12-13H2,1-5H3,(H2,31,32)/t19-/m1/s1
InChIKeyPAQDBQMXQSEQDZ-LJQANCHMSA-N
MW562.65 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86691102) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86691102
Molecular FormulaC29H35FN8O3
Molecular Weight562.65 g/mol
Exact Mass562.28
IUPAC Nametert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIInChI=1S/C29H35FN8O3/c1-18-24(17-37(35-18)22-8-12-36(13-9-22)28(39)41-29(3,4)5)20-14-26(27(31)32-16-20)40-19(2)23-15-21(30)6-7-25(23)38-33-10-11-34-38/h6-7,10-11,14-17,19,22H,8-9,12-13H2,1-5H3,(H2,31,32)/t19-/m1/s1
InChIKeyPAQDBQMXQSEQDZ-LJQANCHMSA-N
XLogP5.27
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 86691102) is tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PAQDBQMXQSEQDZ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-18-24(17-37(35-18)22-8-12-36(13-9-22)28(39)41-29(3,4)5)20-14-26(27(31)32-16-20)40-19(2)23-15-21(30)6-7-25(23)38-33-10-11-34-38/h6-7,10-11,14-17,19,22H,8-9,12-13H2,1-5H3,(H2,31,32)/t19-/m1/s1.
What are the key properties of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86691102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).