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

C21H19FN4O4S — CID 25007609

IUPAC5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)s3)ncn2)ccc1F
InChIInChI=1S/C21H19FN4O4S/c1-11-7-13(3-4-14(11)22)9-23-19(27)15-8-16(25-10-24-15)20(28)26-12(2)17-5-6-18(31-17)21(29)30/h3-8,10,12H,9H2,1-2H3,(H,23,27)(H,26,28)(H,29,30)/t12-/m0/s1
InChIKeyBJQFSOZNLLRPQO-LBPRGKRZSA-N
MW442.47 g/mol
LogP3.10
Rot. Bonds7

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

5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (PubChem CID 25007609) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
PubChem CID25007609
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)s3)ncn2)ccc1F
InChIInChI=1S/C21H19FN4O4S/c1-11-7-13(3-4-14(11)22)9-23-19(27)15-8-16(25-10-24-15)20(28)26-12(2)17-5-6-18(31-17)21(29)30/h3-8,10,12H,9H2,1-2H3,(H,23,27)(H,26,28)(H,29,30)/t12-/m0/s1
InChIKeyBJQFSOZNLLRPQO-LBPRGKRZSA-N
XLogP3.10
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.10
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-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (CID 25007609) is 5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)s3)ncn2)ccc1F.
What is the InChIKey of 5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The InChIKey is BJQFSOZNLLRPQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-11-7-13(3-4-14(11)22)9-23-19(27)15-8-16(25-10-24-15)20(28)26-12(2)17-5-6-18(31-17)21(29)30/h3-8,10,12H,9H2,1-2H3,(H,23,27)(H,26,28)(H,29,30)/t12-/m0/s1.
What are the key properties of 5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
5-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 3.10, 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-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25007609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).