benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C30H29F2N5O3S — CID 70128997

About benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 70128997) has the molecular formula C30H29F2N5O3S and a molecular weight of 577.66 g/mol. Its IUPAC name is benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 70128997
• Molecular Formula: C30H29F2N5O3S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CN1C(=O)[C@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N
• InChI: InChI=1S/C30H29F2N5O3S/c1-30(26-25(32)22(17-41-26)20-8-9-23(31)21(14-20)15-33)24(27(38)36(2)28(34)35-30)19-10-12-37(13-11-19)29(39)40-16-18-6-4-3-5-7-18/h3-9,14,17,19,24H,10-13,16H2,1-2H3,(H2,34,35)/t24-,30-/m0/s1
• InChIKey: OBORALLIARJDNY-NGQVCNFZSA-N
• XLogP: 5.23
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 70128997) is benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CN1C(=O)[C@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N.

What is the InChIKey of benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is OBORALLIARJDNY-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H29F2N5O3S/c1-30(26-25(32)22(17-41-26)20-8-9-23(31)21(14-20)15-33)24(27(38)36(2)28(34)35-30)19-10-12-37(13-11-19)29(39)40-16-18-6-4-3-5-7-18/h3-9,14,17,19,24H,10-13,16H2,1-2H3,(H2,34,35)/t24-,30-/m0/s1.

What are the key properties of benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 577.66 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70128997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).