tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

C27H34F2N6O3 — CID 87111022

About tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 87111022) has the molecular formula C27H34F2N6O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 87111022
• Molecular Formula: C27H34F2N6O3
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
• SMILES: C[C@H](Oc1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C#N)CC1
• InChI: InChI=1S/C27H34F2N6O3/c1-17(18-7-9-34(16-30)10-8-18)37-20-12-31-25(32-13-20)35-14-22(21-11-19(28)5-6-23(21)29)24(15-35)33-26(36)38-27(2,3)4/h5-6,11-13,17-18,22,24H,7-10,14-15H2,1-4H3,(H,33,36)/t17-,22+,24-/m0/s1
• InChIKey: MIRNAMRNTXCJEL-YJGRUCBDSA-N
• XLogP: 4.21
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 87111022) is tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is C[C@H](Oc1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C#N)CC1.

What is the InChIKey of tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

The InChIKey is MIRNAMRNTXCJEL-YJGRUCBDSA-N. The full InChI is InChI=1S/C27H34F2N6O3/c1-17(18-7-9-34(16-30)10-8-18)37-20-12-31-25(32-13-20)35-14-22(21-11-19(28)5-6-23(21)29)24(15-35)33-26(36)38-27(2,3)4/h5-6,11-13,17-18,22,24H,7-10,14-15H2,1-4H3,(H,33,36)/t17-,22+,24-/m0/s1.

What are the key properties of tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 528.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 87111022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).