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

C20H17FN4O4S — CID 25002245

IUPAC5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(=O)O)s1
InChIInChI=1S/C20H17FN4O4S/c1-11(16-6-7-17(30-16)20(28)29)25-19(27)15-8-14(23-10-24-15)18(26)22-9-12-2-4-13(21)5-3-12/h2-8,10-11H,9H2,1H3,(H,22,26)(H,25,27)(H,28,29)/t11-/m0/s1
InChIKeyMCCVHTLASXZFHY-NSHDSACASA-N
MW428.45 g/mol
LogP2.80
Rot. Bonds7

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

5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (PubChem CID 25002245) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
PubChem CID25002245
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC Name5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(=O)O)s1
InChIInChI=1S/C20H17FN4O4S/c1-11(16-6-7-17(30-16)20(28)29)25-19(27)15-8-14(23-10-24-15)18(26)22-9-12-2-4-13(21)5-3-12/h2-8,10-11H,9H2,1H3,(H,22,26)(H,25,27)(H,28,29)/t11-/m0/s1
InChIKeyMCCVHTLASXZFHY-NSHDSACASA-N
XLogP2.80
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.80
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-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (CID 25002245) is 5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The InChIKey is MCCVHTLASXZFHY-NSHDSACASA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-11(16-6-7-17(30-16)20(28)29)25-19(27)15-8-14(23-10-24-15)18(26)22-9-12-2-4-13(21)5-3-12/h2-8,10-11H,9H2,1H3,(H,22,26)(H,25,27)(H,28,29)/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
5-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 2.80, 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-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25002245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).