dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate

C29H27N5O4 — CID 168644900

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3n[nH]c4c3CCCC4)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H27N5O4/c1-37-28(35)24-23(17-8-4-3-5-9-17)21(16-30)27(31)34(26(24)29(36)38-2)19-14-12-18(13-15-19)25-20-10-6-7-11-22(20)32-33-25/h3-5,8-9,12-15,23H,6-7,10-11,31H2,1-2H3,(H,32,33)
InChIKeyFZZJRBCKVYHDTJ-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.85
Rot. Bonds5

About dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644900) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168644900
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3n[nH]c4c3CCCC4)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H27N5O4/c1-37-28(35)24-23(17-8-4-3-5-9-17)21(16-30)27(31)34(26(24)29(36)38-2)19-14-12-18(13-15-19)25-20-10-6-7-11-22(20)32-33-25/h3-5,8-9,12-15,23H,6-7,10-11,31H2,1-2H3,(H,32,33)
InChIKeyFZZJRBCKVYHDTJ-UHFFFAOYSA-N
XLogP3.85
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 168644816
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168644900) is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3n[nH]c4c3CCCC4)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FZZJRBCKVYHDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-37-28(35)24-23(17-8-4-3-5-9-17)21(16-30)27(31)34(26(24)29(36)38-2)19-14-12-18(13-15-19)25-20-10-6-7-11-22(20)32-33-25/h3-5,8-9,12-15,23H,6-7,10-11,31H2,1-2H3,(H,32,33).
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 509.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).