tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

C25H30ClFN6O3 — CID 123609697

About tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 123609697) has the molecular formula C25H30ClFN6O3 and a molecular weight of 517.01 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 123609697
• Molecular Formula: C25H30ClFN6O3
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.21
• IUPAC Name: tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
• SMILES: CN1C(=O)N(Cc2cc(F)ccc2C#N)C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=C2C=C(Cl)NC21
• InChI: InChI=1S/C25H30ClFN6O3/c1-25(2,3)36-23(34)29-18-6-5-9-32(14-18)22-19-11-20(26)30-21(19)31(4)24(35)33(22)13-16-10-17(27)8-7-15(16)12-28/h7-8,10-11,18,21,30H,5-6,9,13-14H2,1-4H3,(H,29,34)/t18-,21?/m1/s1
• InChIKey: BPKFCOAVRBMTFE-ITUIMRKVSA-N
• XLogP: 3.77
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 123609697) is tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is CN1C(=O)N(Cc2cc(F)ccc2C#N)C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=C2C=C(Cl)NC21.

What is the InChIKey of tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is BPKFCOAVRBMTFE-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H30ClFN6O3/c1-25(2,3)36-23(34)29-18-6-5-9-32(14-18)22-19-11-20(26)30-21(19)31(4)24(35)33(22)13-16-10-17(27)8-7-15(16)12-28/h7-8,10-11,18,21,30H,5-6,9,13-14H2,1-4H3,(H,29,34)/t18-,21?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 517.01 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 123609697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).