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

C24H25ClFN5O5 — CID 70322677

IUPAC(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@H](C(=O)O)[C@@H](C(=O)NC2=C(F)CC(N3C=CCCC3=O)C=C2)C1)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H25ClFN5O5/c25-14-4-7-20(27-10-14)29-21(32)13-30-11-16(17(12-30)24(35)36)23(34)28-19-6-5-15(9-18(19)26)31-8-2-1-3-22(31)33/h2,4-8,10,15-17H,1,3,9,11-13H2,(H,28,34)(H,35,36)(H,27,29,32)/t15?,16-,17-/m0/s1
InChIKeyISBRZSPXRLZWNK-BSOSBYQFSA-N
MW517.95 g/mol
LogP2.07
Rot. Bonds7

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

(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 70322677) has the molecular formula C24H25ClFN5O5 and a molecular weight of 517.95 g/mol. Its IUPAC name is (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID70322677
Molecular FormulaC24H25ClFN5O5
Molecular Weight517.95 g/mol
Exact Mass517.15
IUPAC Name(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@H](C(=O)O)[C@@H](C(=O)NC2=C(F)CC(N3C=CCCC3=O)C=C2)C1)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H25ClFN5O5/c25-14-4-7-20(27-10-14)29-21(32)13-30-11-16(17(12-30)24(35)36)23(34)28-19-6-5-15(9-18(19)26)31-8-2-1-3-22(31)33/h2,4-8,10,15-17H,1,3,9,11-13H2,(H,28,34)(H,35,36)(H,27,29,32)/t15?,16-,17-/m0/s1
InChIKeyISBRZSPXRLZWNK-BSOSBYQFSA-N
XLogP2.07
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 21708465
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CID 21708506
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CID 44249375
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CID 58748223
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CID 58748270
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CID 58748271
CID 58748271

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 70322677) is (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(CN1C[C@H](C(=O)O)[C@@H](C(=O)NC2=C(F)CC(N3C=CCCC3=O)C=C2)C1)Nc1ccc(Cl)cn1.
What is the InChIKey of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ISBRZSPXRLZWNK-BSOSBYQFSA-N. The full InChI is InChI=1S/C24H25ClFN5O5/c25-14-4-7-20(27-10-14)29-21(32)13-30-11-16(17(12-30)24(35)36)23(34)28-19-6-5-15(9-18(19)26)31-8-2-1-3-22(31)33/h2,4-8,10,15-17H,1,3,9,11-13H2,(H,28,34)(H,35,36)(H,27,29,32)/t15?,16-,17-/m0/s1.
What are the key properties of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 517.95 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70322677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).