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5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

C20H16ClFN4O4S — CID 25002246

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1)c1ccc(C(=O)O)s1
InChIInChI=1S/C20H16ClFN4O4S/c1-10(16-4-5-17(31-16)20(29)30)26-19(28)15-7-14(24-9-25-15)18(27)23-8-11-2-3-13(22)12(21)6-11/h2-7,9-10H,8H2,1H3,(H,23,27)(H,26,28)(H,29,30)/t10-/m0/s1
InChIKeyGQQPPFJOKBEVTR-JTQLQIEISA-N
MW462.89 g/mol
LogP3.45
Rot. Bonds7

About 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (PubChem CID 25002246) has the molecular formula C20H16ClFN4O4S and a molecular weight of 462.89 g/mol. Its IUPAC name is 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
PubChem CID25002246
Molecular FormulaC20H16ClFN4O4S
Molecular Weight462.89 g/mol
Exact Mass462.06
IUPAC Name5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1)c1ccc(C(=O)O)s1
InChIInChI=1S/C20H16ClFN4O4S/c1-10(16-4-5-17(31-16)20(29)30)26-19(28)15-7-14(24-9-25-15)18(27)23-8-11-2-3-13(22)12(21)6-11/h2-7,9-10H,8H2,1H3,(H,23,27)(H,26,28)(H,29,30)/t10-/m0/s1
InChIKeyGQQPPFJOKBEVTR-JTQLQIEISA-N
XLogP3.45
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (CID 25002246) is 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The InChIKey is GQQPPFJOKBEVTR-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16ClFN4O4S/c1-10(16-4-5-17(31-16)20(29)30)26-19(28)15-7-14(24-9-25-15)18(27)23-8-11-2-3-13(22)12(21)6-11/h2-7,9-10H,8H2,1H3,(H,23,27)(H,26,28)(H,29,30)/t10-/m0/s1.
What are the key properties of 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid has a molecular weight of 462.89 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25002246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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