ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate

C26H29F5N4O5 — CID 122514783

IUPACethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CN(C=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F
InChIInChI=1S/C26H29F5N4O5/c1-6-39-23(37)17-7-15(10-33-22(17)26(29,30)31)20-8-16(19(28)11-32-20)12-34(13-36)21-9-18(27)14(2)35(21)24(38)40-25(3,4)5/h7-8,10-11,13-14,18,21H,6,9,12H2,1-5H3/t14-,18+,21-/m0/s1
InChIKeyCAKKXUPIIDDDPU-HLLQZAQXSA-N
MW572.53 g/mol
LogP5.13
Rot. Bonds7

About ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 122514783) has the molecular formula C26H29F5N4O5 and a molecular weight of 572.53 g/mol. Its IUPAC name is ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID122514783
Molecular FormulaC26H29F5N4O5
Molecular Weight572.53 g/mol
Exact Mass572.21
IUPAC Nameethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CN(C=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F
InChIInChI=1S/C26H29F5N4O5/c1-6-39-23(37)17-7-15(10-33-22(17)26(29,30)31)20-8-16(19(28)11-32-20)12-34(13-36)21-9-18(27)14(2)35(21)24(38)40-25(3,4)5/h7-8,10-11,13-14,18,21H,6,9,12H2,1-5H3/t14-,18+,21-/m0/s1
InChIKeyCAKKXUPIIDDDPU-HLLQZAQXSA-N
XLogP5.13
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[3-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)phenyl]nicotinate
CID 119068596
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127021828
Ethyl 6-methyl-4-(trifluoromethyl)-[2,2'-bipyridine]-5-carboxylate
CID 15325360
Ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 11536683
Diethyl 4-pyridin-3-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 13957665
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-[2,4']-bipyridinyl-3-carboxylic acid ethyl ester
CID 58229712
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-[2,4']-bipyridinyl-5-carboxylic acid ethyl ester
CID 58229727
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
CID 58440274
2-[(4R,5S)-3-tert-Butoxycarbonyl-4-(2-fluoro-benzyl)-2,2-dimethyl-oxazolidin-5-ylmethyl]-nicotinic acid methyl ester
CID 66639408
benzoic acid (S)-1-[1-(4,6-dimethyl-5'-trifluoromethyl-[2,3']bipyridinyl-5-carbonyl)-piperidin-4-yl]-pyrrolidin-2-ylmethyl ester
CID 66901608
4,6-Dimethyl-5'-trifluoromethyl-[2,3']bipyridinyl-5-carboxylic acid ethyl ester
CID 66901663
Ethyl 6-[[8-[(4-amino-2,6-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]pyridine-3-carboxylate
CID 68212122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 122514783) is ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(-c2cc(CN(C=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F.
What is the InChIKey of ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CAKKXUPIIDDDPU-HLLQZAQXSA-N. The full InChI is InChI=1S/C26H29F5N4O5/c1-6-39-23(37)17-7-15(10-33-22(17)26(29,30)31)20-8-16(19(28)11-32-20)12-34(13-36)21-9-18(27)14(2)35(21)24(38)40-25(3,4)5/h7-8,10-11,13-14,18,21H,6,9,12H2,1-5H3/t14-,18+,21-/m0/s1.
What are the key properties of ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 572.53 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 122514783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).