ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate

C37H38ClFN4O5 — CID 170346649

IUPACethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1c(F)c(-c2c(C)ccc3c2cnn3C2CCCCO2)nc(Cl)c1N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C37H38ClFN4O5/c1-5-47-37(44)32-33(39)34(31-23(2)9-18-29-28(31)20-40-43(29)30-8-6-7-19-48-30)41-36(38)35(32)42(21-24-10-14-26(45-3)15-11-24)22-25-12-16-27(46-4)17-13-25/h9-18,20,30H,5-8,19,21-22H2,1-4H3
InChIKeyAXOQIAUGTVLEIV-UHFFFAOYSA-N
MW673.19 g/mol
LogP8.30
Rot. Bonds11

About ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate

ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate (PubChem CID 170346649) has the molecular formula C37H38ClFN4O5 and a molecular weight of 673.19 g/mol. Its IUPAC name is ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate
PubChem CID170346649
Molecular FormulaC37H38ClFN4O5
Molecular Weight673.19 g/mol
Exact Mass672.25
IUPAC Nameethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1c(F)c(-c2c(C)ccc3c2cnn3C2CCCCO2)nc(Cl)c1N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C37H38ClFN4O5/c1-5-47-37(44)32-33(39)34(31-23(2)9-18-29-28(31)20-40-43(29)30-8-6-7-19-48-30)41-36(38)35(32)42(21-24-10-14-26(45-3)15-11-24)22-25-12-16-27(46-4)17-13-25/h9-18,20,30H,5-8,19,21-22H2,1-4H3
InChIKeyAXOQIAUGTVLEIV-UHFFFAOYSA-N
XLogP8.30
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.19
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-amino-3-pyridinyl)-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyrimidine-4-carboxylate
CID 170346567
methyl 2-(2-amino-3-pyridinyl)-5-methoxy-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyrimidine-4-carboxylate
CID 170346549
2-fluoro-6-methoxyphenol;5-methyl-1-(oxan-2-yl)indazol-4-ol
CID 175183046
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
N-(6-chloro-5-iodo-2-methylpyrimidin-4-yl)-5-methyl-1-(oxan-2-yl)indazol-4-amine
CID 176655147
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
6-ethyl-1-(oxan-2-yl)indazol-4-amine
CID 175161622
7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidine
CID 175883643
5-chloro-1-(oxan-2-yl)indazole
CID 138754771

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate (CID 170346649) is ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate is CCOC(=O)c1c(F)c(-c2c(C)ccc3c2cnn3C2CCCCO2)nc(Cl)c1N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate?
The InChIKey is AXOQIAUGTVLEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN4O5/c1-5-47-37(44)32-33(39)34(31-23(2)9-18-29-28(31)20-40-43(29)30-8-6-7-19-48-30)41-36(38)35(32)42(21-24-10-14-26(45-3)15-11-24)22-25-12-16-27(46-4)17-13-25/h9-18,20,30H,5-8,19,21-22H2,1-4H3.
What are the key properties of ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate?
ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate has a molecular weight of 673.19 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis[(4-methoxyphenyl)methyl]amino]-2-chloro-5-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 170346649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).