tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate

C25H35F2N5O4 — CID 146526956

IUPACtert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)N/C(N)=C/C=C(\N)C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C25H35F2N5O4/c1-15-9-18(35-19-12-25(26,27)13-19)10-17(30-15)11-22(33)31-21(29)6-5-20(28)16-7-8-32(14-16)23(34)36-24(2,3)4/h5-6,9-10,16,19H,7-8,11-14,28-29H2,1-4H3,(H,31,33)/b20-5-,21-6+
InChIKeyJLMILYHSMOLKHF-BDCNUIQJSA-N
MW507.58 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate (PubChem CID 146526956) has the molecular formula C25H35F2N5O4 and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate
PubChem CID146526956
Molecular FormulaC25H35F2N5O4
Molecular Weight507.58 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)N/C(N)=C/C=C(\N)C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C25H35F2N5O4/c1-15-9-18(35-19-12-25(26,27)13-19)10-17(30-15)11-22(33)31-21(29)6-5-20(28)16-7-8-32(14-16)23(34)36-24(2,3)4/h5-6,9-10,16,19H,7-8,11-14,28-29H2,1-4H3,(H,31,33)/b20-5-,21-6+
InChIKeyJLMILYHSMOLKHF-BDCNUIQJSA-N
XLogP3.12
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 153376600
tert-butyl 3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 146284888
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 107092053
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
1-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]-3-(6-pyrrolidin-3-ylpyridazin-3-yl)propan-2-one
CID 160548346
tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate
CID 118627152
(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
CID 129302105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate (CID 146526956) is tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate is Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)N/C(N)=C/C=C(\N)C2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
The InChIKey is JLMILYHSMOLKHF-BDCNUIQJSA-N. The full InChI is InChI=1S/C25H35F2N5O4/c1-15-9-18(35-19-12-25(26,27)13-19)10-17(30-15)11-22(33)31-21(29)6-5-20(28)16-7-8-32(14-16)23(34)36-24(2,3)4/h5-6,9-10,16,19H,7-8,11-14,28-29H2,1-4H3,(H,31,33)/b20-5-,21-6+.
What are the key properties of tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1Z,3E)-1,4-diamino-4-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]buta-1,3-dienyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146526956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).