ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate

C26H27ClFN5O5 — CID 70320008

IUPACethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1C(=O)NC1=C(F)CC(n2ccccc2=O)C=C1
InChIInChI=1S/C26H27ClFN5O5/c1-2-38-26(37)19-14-32(15-23(34)31-22-9-6-16(27)12-29-22)13-18(19)25(36)30-21-8-7-17(11-20(21)28)33-10-4-3-5-24(33)35/h3-10,12,17-19H,2,11,13-15H2,1H3,(H,30,36)(H,29,31,34)/t17?,18-,19-/m0/s1
InChIKeyIYACYHHKPPENJQ-MNNMKWMVSA-N
MW543.98 g/mol
LogP2.44
Rot. Bonds8

About ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate

ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 70320008) has the molecular formula C26H27ClFN5O5 and a molecular weight of 543.98 g/mol. Its IUPAC name is ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID70320008
Molecular FormulaC26H27ClFN5O5
Molecular Weight543.98 g/mol
Exact Mass543.17
IUPAC Nameethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1C(=O)NC1=C(F)CC(n2ccccc2=O)C=C1
InChIInChI=1S/C26H27ClFN5O5/c1-2-38-26(37)19-14-32(15-23(34)31-22-9-6-16(27)12-29-22)13-18(19)25(36)30-21-8-7-17(11-20(21)28)33-10-4-3-5-24(33)35/h3-10,12,17-19H,2,11,13-15H2,1H3,(H,30,36)(H,29,31,34)/t17?,18-,19-/m0/s1
InChIKeyIYACYHHKPPENJQ-MNNMKWMVSA-N
XLogP2.44
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorocyclopentane-1-carboxylate
CID 68893767
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CID 111332524
(3R,4R)-3-N-(5-chloro-2-pyridinyl)-4-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
CID 11226460
N-(5-chloro-2-pyridinyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 4692251
N-(5-chloro-2-pyridinyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110899282
ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate
CID 42643276
ethyl 1-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
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N-(5-chloro-2-pyridinyl)-1-[2-(diethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 78903847
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
N-(5-chloro-2-pyridinyl)-2-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]acetamide
CID 95333683
(3R)-N-(5-chloro-2-pyridinyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7264040
N-(5-chloro-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16569796

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate (CID 70320008) is ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1C(=O)NC1=C(F)CC(n2ccccc2=O)C=C1.
What is the InChIKey of ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is IYACYHHKPPENJQ-MNNMKWMVSA-N. The full InChI is InChI=1S/C26H27ClFN5O5/c1-2-38-26(37)19-14-32(15-23(34)31-22-9-6-16(27)12-29-22)13-18(19)25(36)30-21-8-7-17(11-20(21)28)33-10-4-3-5-24(33)35/h3-10,12,17-19H,2,11,13-15H2,1H3,(H,30,36)(H,29,31,34)/t17?,18-,19-/m0/s1.
What are the key properties of ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate?
ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 543.98 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 70320008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).