tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate

C27H26ClF5N6O4 — CID 131734999

About tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate (PubChem CID 131734999) has the molecular formula C27H26ClF5N6O4 and a molecular weight of 628.99 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
• PubChem CID: 131734999
• Molecular Formula: C27H26ClF5N6O4
• Molecular Weight: 628.99 g/mol
• Exact Mass: 628.16
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1
• InChI: InChI=1S/C27H26ClF5N6O4/c1-24(2,3)43-23(41)38-25(26(29,30)31)8-9-39(14-25)21-20(17-11-34-15-35-12-17)10-16(13-36-21)22(40)37-18-4-6-19(7-5-18)42-27(28,32)33/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,37,40)(H,38,41)/t25-/m1/s1
• InChIKey: ODJJIKSJXXJBPQ-RUZDIDTESA-N
• XLogP: 5.99
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.99
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate (CID 131734999) is tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?

The InChIKey is ODJJIKSJXXJBPQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26ClF5N6O4/c1-24(2,3)43-23(41)38-25(26(29,30)31)8-9-39(14-25)21-20(17-11-34-15-35-12-17)10-16(13-36-21)22(40)37-18-4-6-19(7-5-18)42-27(28,32)33/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,37,40)(H,38,41)/t25-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 628.99 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 131734999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).