ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate

C29H24ClFN8O4 — CID 147201140

IUPACethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(Cc2ccccc2)n2cc(F)c(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)c(N)cn1
InChIInChI=1S/C29H24ClFN8O4/c1-2-43-29(42)24-13-23(22(32)14-33-24)35-28(41)26(10-17-6-4-3-5-7-17)38-15-21(31)19(12-27(38)40)20-11-18(30)8-9-25(20)39-16-34-36-37-39/h3-9,11-16,26H,2,10,32H2,1H3,(H,33,35,41)
InChIKeyCDIQNICFLMPGSS-UHFFFAOYSA-N
MW603.01 g/mol
LogP3.86
Rot. Bonds9

About ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate

ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate (PubChem CID 147201140) has the molecular formula C29H24ClFN8O4 and a molecular weight of 603.01 g/mol. Its IUPAC name is ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate
PubChem CID147201140
Molecular FormulaC29H24ClFN8O4
Molecular Weight603.01 g/mol
Exact Mass602.16
IUPAC Nameethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(Cc2ccccc2)n2cc(F)c(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)c(N)cn1
InChIInChI=1S/C29H24ClFN8O4/c1-2-43-29(42)24-13-23(22(32)14-33-24)35-28(41)26(10-17-6-4-3-5-7-17)38-15-21(31)19(12-27(38)40)20-11-18(30)8-9-25(20)39-16-34-36-37-39/h3-9,11-16,26H,2,10,32H2,1H3,(H,33,35,41)
InChIKeyCDIQNICFLMPGSS-UHFFFAOYSA-N
XLogP3.86
TPSA159.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.01
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid
CID 89501825
US10208021, Example 241
CID 89509981
US10208021, Example 242
CID 89509985
tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate
CID 118491609
pyridin-2-ylmethyl 4-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 118796712
US20230295157, Example 52
CID 162684180
US10421742, Example 115
CID 135205390
US10421742, Example 141
CID 135205579
US10421742, Example 136
CID 135205668
US10421742, Example 116
CID 135205823
ethyl 4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 89510366
US10421742, Example 188
CID 135205086

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate (CID 147201140) is ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate is CCOC(=O)c1cc(NC(=O)C(Cc2ccccc2)n2cc(F)c(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)c(N)cn1.
What is the InChIKey of ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate?
The InChIKey is CDIQNICFLMPGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN8O4/c1-2-43-29(42)24-13-23(22(32)14-33-24)35-28(41)26(10-17-6-4-3-5-7-17)38-15-21(31)19(12-27(38)40)20-11-18(30)8-9-25(20)39-16-34-36-37-39/h3-9,11-16,26H,2,10,32H2,1H3,(H,33,35,41).
What are the key properties of ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate?
ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate has a molecular weight of 603.01 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 147201140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).