N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide

C26H25ClF3N3O2 — CID 71195703

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(F)(F)c1cc(F)cc(C(Cc2ccccc2)(NC(=O)N2CCC(O)C2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C26H25ClF3N3O2/c1-25(29,30)18-11-19(13-21(28)12-18)26(14-17-5-3-2-4-6-17,23-8-7-20(27)15-31-23)32-24(35)33-10-9-22(34)16-33/h2-8,11-13,15,22,34H,9-10,14,16H2,1H3,(H,32,35)
InChIKeySYFKSWYHRCVIMX-UHFFFAOYSA-N
MW503.95 g/mol
LogP5.25
Rot. Bonds6

About N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide

N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 71195703) has the molecular formula C26H25ClF3N3O2 and a molecular weight of 503.95 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID71195703
Molecular FormulaC26H25ClF3N3O2
Molecular Weight503.95 g/mol
Exact Mass503.16
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(F)(F)c1cc(F)cc(C(Cc2ccccc2)(NC(=O)N2CCC(O)C2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C26H25ClF3N3O2/c1-25(29,30)18-11-19(13-21(28)12-18)26(14-17-5-3-2-4-6-17,23-8-7-20(27)15-31-23)32-24(35)33-10-9-22(34)16-33/h2-8,11-13,15,22,34H,9-10,14,16H2,1H3,(H,32,35)
InChIKeySYFKSWYHRCVIMX-UHFFFAOYSA-N
XLogP5.25
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide (CID 71195703) is N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide is CC(F)(F)c1cc(F)cc(C(Cc2ccccc2)(NC(=O)N2CCC(O)C2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is SYFKSWYHRCVIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O2/c1-25(29,30)18-11-19(13-21(28)12-18)26(14-17-5-3-2-4-6-17,23-8-7-20(27)15-31-23)32-24(35)33-10-9-22(34)16-33/h2-8,11-13,15,22,34H,9-10,14,16H2,1H3,(H,32,35).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 503.95 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 71195703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).