tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate

C26H30N6O2 — CID 177325292

IUPACtert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)OC(C)(C)C)CCN1c1ncnn2c(-c3cc(C#N)ccn3)cc(C3CC3)c12
InChIInChI=1S/C26H30N6O2/c1-16-11-19(25(33)34-26(2,3)4)8-10-31(16)24-23-20(18-5-6-18)13-22(32(23)30-15-29-24)21-12-17(14-27)7-9-28-21/h7,9,12-13,15-16,18-19H,5-6,8,10-11H2,1-4H3/t16-,19-/m1/s1
InChIKeyUCSYKOJQQGTGMK-VQIMIIECSA-N
MW458.57 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate

tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate (PubChem CID 177325292) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate
PubChem CID177325292
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Nametert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)OC(C)(C)C)CCN1c1ncnn2c(-c3cc(C#N)ccn3)cc(C3CC3)c12
InChIInChI=1S/C26H30N6O2/c1-16-11-19(25(33)34-26(2,3)4)8-10-31(16)24-23-20(18-5-6-18)13-22(32(23)30-15-29-24)21-12-17(14-27)7-9-28-21/h7,9,12-13,15-16,18-19H,5-6,8,10-11H2,1-4H3/t16-,19-/m1/s1
InChIKeyUCSYKOJQQGTGMK-VQIMIIECSA-N
XLogP4.49
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate (CID 177325292) is tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate is C[C@@H]1C[C@H](C(=O)OC(C)(C)C)CCN1c1ncnn2c(-c3cc(C#N)ccn3)cc(C3CC3)c12.
What is the InChIKey of tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate?
The InChIKey is UCSYKOJQQGTGMK-VQIMIIECSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-16-11-19(25(33)34-26(2,3)4)8-10-31(16)24-23-20(18-5-6-18)13-22(32(23)30-15-29-24)21-12-17(14-27)7-9-28-21/h7,9,12-13,15-16,18-19H,5-6,8,10-11H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate?
tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 177325292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).