tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H28FN5O3 — CID 67084327

IUPACtert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc2nnc(C#N)c(Nc3ccc(C)cc3F)c2cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H28FN5O3/c1-16-6-7-21(20(28)12-16)30-25-19-13-18(24(35-5)14-22(19)31-32-23(25)15-29)17-8-10-33(11-9-17)26(34)36-27(2,3)4/h6-8,12-14H,9-11H2,1-5H3,(H,30,31)
InChIKeyNXAYUIMVBPKXDT-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.73
Rot. Bonds4

About tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67084327) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67084327
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Nametert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc2nnc(C#N)c(Nc3ccc(C)cc3F)c2cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H28FN5O3/c1-16-6-7-21(20(28)12-16)30-25-19-13-18(24(35-5)14-22(19)31-32-23(25)15-29)17-8-10-33(11-9-17)26(34)36-27(2,3)4/h6-8,12-14H,9-11H2,1-5H3,(H,30,31)
InChIKeyNXAYUIMVBPKXDT-UHFFFAOYSA-N
XLogP5.73
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(7-methoxy-4-oxo-3H-quinazolin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166066210
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate
CID 90757801
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-fluoro-4-methylanilino)-7-methoxycinnoline-3-carboxamide
CID 24864147
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89434330
tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301225
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]cinnoline-8-carboxylate
CID 166522158
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-[4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-(propan-2-ylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67084327) is tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc2nnc(C#N)c(Nc3ccc(C)cc3F)c2cc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NXAYUIMVBPKXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16-6-7-21(20(28)12-16)30-25-19-13-18(24(35-5)14-22(19)31-32-23(25)15-29)17-8-10-33(11-9-17)26(34)36-27(2,3)4/h6-8,12-14H,9-11H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67084327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).