tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate

C33H42N8O2 — CID 71074258

IUPACtert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate
SMILESC[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3ncnc23)n1
InChIInChI=1S/C33H42N8O2/c1-23-8-7-15-40(23)30-12-6-11-29(38-30)37-28-19-26(21-41-31(28)35-22-36-41)25-10-5-9-24(18-25)20-34-27-13-16-39(17-14-27)32(42)43-33(2,3)4/h5-6,9-12,18-19,21-23,27,34H,7-8,13-17,20H2,1-4H3,(H,37,38)/t23-/m0/s1
InChIKeyFQBFHUCZNKLIBR-QHCPKHFHSA-N
MW582.75 g/mol
LogP6.01
Rot. Bonds7

About tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate (PubChem CID 71074258) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate
PubChem CID71074258
Molecular FormulaC33H42N8O2
Molecular Weight582.75 g/mol
Exact Mass582.34
IUPAC Nametert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate
SMILESC[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3ncnc23)n1
InChIInChI=1S/C33H42N8O2/c1-23-8-7-15-40(23)30-12-6-11-29(38-30)37-28-19-26(21-41-31(28)35-22-36-41)25-10-5-9-24(18-25)20-34-27-13-16-39(17-14-27)32(42)43-33(2,3)4/h5-6,9-12,18-19,21-23,27,34H,7-8,13-17,20H2,1-4H3,(H,37,38)/t23-/m0/s1
InChIKeyFQBFHUCZNKLIBR-QHCPKHFHSA-N
XLogP6.01
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate (CID 71074258) is tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate is C[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3ncnc23)n1.
What is the InChIKey of tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is FQBFHUCZNKLIBR-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-23-8-7-15-40(23)30-12-6-11-29(38-30)37-28-19-26(21-41-31(28)35-22-36-41)25-10-5-9-24(18-25)20-34-27-13-16-39(17-14-27)32(42)43-33(2,3)4/h5-6,9-12,18-19,21-23,27,34H,7-8,13-17,20H2,1-4H3,(H,37,38)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71074258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).