3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide

C29H39FN10O4 — CID 165130829

IUPAC3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide
SMILESC/C(N)=C/N(N)Cc1cn2cc(C3CC3)cc(CC(C)(C)C(=O)O)c2n1.[H]/N=C/N(/N=N/[H])c1ccc(OC)c(F)c1CNC=O
InChIInChI=1S/C19H27N5O2.C10H12FN5O2/c1-12(20)8-24(21)11-16-10-23-9-15(13-4-5-13)6-14(17(23)22-16)7-19(2,3)18(25)26;1-18-9-3-2-8(16(5-12)15-13)7(10(9)11)4-14-6-17/h6,8-10,13H,4-5,7,11,20-21H2,1-3H3,(H,25,26);2-3,5-6,12-13H,4H2,1H3,(H,14,17)/b12-8-;12-5+,15-13+
InChIKeySNBUTDZYRIINNG-IJMZROSDSA-N
MW610.70 g/mol
LogP3.80
Rot. Bonds14

About 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide

3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide (PubChem CID 165130829) has the molecular formula C29H39FN10O4 and a molecular weight of 610.70 g/mol. Its IUPAC name is 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide.

Molecular Properties

Compound Name3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide
PubChem CID165130829
Molecular FormulaC29H39FN10O4
Molecular Weight610.70 g/mol
Exact Mass610.31
IUPAC Name3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide
SMILESC/C(N)=C/N(N)Cc1cn2cc(C3CC3)cc(CC(C)(C)C(=O)O)c2n1.[H]/N=C/N(/N=N/[H])c1ccc(OC)c(F)c1CNC=O
InChIInChI=1S/C19H27N5O2.C10H12FN5O2/c1-12(20)8-24(21)11-16-10-23-9-15(13-4-5-13)6-14(17(23)22-16)7-19(2,3)18(25)26;1-18-9-3-2-8(16(5-12)15-13)7(10(9)11)4-14-6-17/h6,8-10,13H,4-5,7,11,20-21H2,1-3H3,(H,25,26);2-3,5-6,12-13H,4H2,1H3,(H,14,17)/b12-8-;12-5+,15-13+
InChIKeySNBUTDZYRIINNG-IJMZROSDSA-N
XLogP3.80
TPSA211.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide?
The IUPAC name of 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide (CID 165130829) is 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide.
What is the SMILES notation for 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide?
The canonical SMILES for 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide is C/C(N)=C/N(N)Cc1cn2cc(C3CC3)cc(CC(C)(C)C(=O)O)c2n1.[H]/N=C/N(/N=N/[H])c1ccc(OC)c(F)c1CNC=O.
What is the InChIKey of 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide?
The InChIKey is SNBUTDZYRIINNG-IJMZROSDSA-N. The full InChI is InChI=1S/C19H27N5O2.C10H12FN5O2/c1-12(20)8-24(21)11-16-10-23-9-15(13-4-5-13)6-14(17(23)22-16)7-19(2,3)18(25)26;1-18-9-3-2-8(16(5-12)15-13)7(10(9)11)4-14-6-17/h6,8-10,13H,4-5,7,11,20-21H2,1-3H3,(H,25,26);2-3,5-6,12-13H,4H2,1H3,(H,14,17)/b12-8-;12-5+,15-13+.
What are the key properties of 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide?
3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide has a molecular weight of 610.70 g/mol, XLogP of 3.80, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide is sourced from PubChem (CID 165130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).