propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate

C20H29N7O3 — CID 97093331

IUPACpropan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(NC(=O)[C@H]2CN(c3nccn4cnnc34)C[C@@H]2C)CC1
InChIInChI=1S/C20H29N7O3/c1-13(2)30-20(29)25-7-4-15(5-8-25)23-19(28)16-11-27(10-14(16)3)17-18-24-22-12-26(18)9-6-21-17/h6,9,12-16H,4-5,7-8,10-11H2,1-3H3,(H,23,28)/t14-,16-/m0/s1
InChIKeyHVXOYBJRPHOALX-HOCLYGCPSA-N
MW415.50 g/mol
LogP1.32
Rot. Bonds4

About propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate

propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 97093331) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID97093331
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Namepropan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(NC(=O)[C@H]2CN(c3nccn4cnnc34)C[C@@H]2C)CC1
InChIInChI=1S/C20H29N7O3/c1-13(2)30-20(29)25-7-4-15(5-8-25)23-19(28)16-11-27(10-14(16)3)17-18-24-22-12-26(18)9-6-21-17/h6,9,12-16H,4-5,7-8,10-11H2,1-3H3,(H,23,28)/t14-,16-/m0/s1
InChIKeyHVXOYBJRPHOALX-HOCLYGCPSA-N
XLogP1.32
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate
CID 146095873
N-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-amine
CID 171326342
(3S,4S)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 124729451
8-(4-bromopiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 80673667
2-benzylsulfanyl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]acetamide
CID 119104882
1-cyclopropyl-2-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119934052
propan-2-yl 4-(pentan-2-ylamino)piperidine-1-carboxylate
CID 142975132
1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 123514712
1-methyl-3-phenyl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-5-carboxamide
CID 119104878
1-phenyl-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]imidazole-4-carboxamide
CID 75202556
propan-2-yl 4-(1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 72932190
propan-2-yl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 124559521

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 97093331) is propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(NC(=O)[C@H]2CN(c3nccn4cnnc34)C[C@@H]2C)CC1.
What is the InChIKey of propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is HVXOYBJRPHOALX-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-13(2)30-20(29)25-7-4-15(5-8-25)23-19(28)16-11-27(10-14(16)3)17-18-24-22-12-26(18)9-6-21-17/h6,9,12-16H,4-5,7-8,10-11H2,1-3H3,(H,23,28)/t14-,16-/m0/s1.
What are the key properties of propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(3R,4R)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 97093331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).