tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C25H29N7O2 — CID 67517332

IUPACtert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc3[nH]nc(-c4ccncc4)c3c2)nc1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)32-13-5-6-18(15-32)23-27-22(30-31(23)4)17-7-8-20-19(14-17)21(29-28-20)16-9-11-26-12-10-16/h7-12,14,18H,5-6,13,15H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyIEWSCJGMUNNDKA-GOSISDBHSA-N
MW459.55 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 67517332) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID67517332
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Nametert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc3[nH]nc(-c4ccncc4)c3c2)nc1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)32-13-5-6-18(15-32)23-27-22(30-31(23)4)17-7-8-20-19(14-17)21(29-28-20)16-9-11-26-12-10-16/h7-12,14,18H,5-6,13,15H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyIEWSCJGMUNNDKA-GOSISDBHSA-N
XLogP4.53
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 67517332) is tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is Cn1nc(-c2ccc3[nH]nc(-c4ccncc4)c3c2)nc1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is IEWSCJGMUNNDKA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)32-13-5-6-18(15-32)23-27-22(30-31(23)4)17-7-8-20-19(14-17)21(29-28-20)16-9-11-26-12-10-16/h7-12,14,18H,5-6,13,15H2,1-4H3,(H,28,29)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67517332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).