(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide

C18H27F2N3O — CID 28954775

IUPAC(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2c(F)cccc2F)CN1C(C)C
InChIInChI=1S/C18H27F2N3O/c1-11(2)22-18(24)17-8-13(10-23(17)12(3)4)21-9-14-15(19)6-5-7-16(14)20/h5-7,11-13,17,21H,8-10H2,1-4H3,(H,22,24)/t13-,17+/m1/s1
InChIKeyYFHXJOZFNBAWAJ-DYVFJYSZSA-N
MW339.43 g/mol
LogP2.43
Rot. Bonds6

About (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 28954775) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
PubChem CID28954775
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2c(F)cccc2F)CN1C(C)C
InChIInChI=1S/C18H27F2N3O/c1-11(2)22-18(24)17-8-13(10-23(17)12(3)4)21-9-14-15(19)6-5-7-16(14)20/h5-7,11-13,17,21H,8-10H2,1-4H3,(H,22,24)/t13-,17+/m1/s1
InChIKeyYFHXJOZFNBAWAJ-DYVFJYSZSA-N
XLogP2.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide (CID 28954775) is (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NCc2c(F)cccc2F)CN1C(C)C.
What is the InChIKey of (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YFHXJOZFNBAWAJ-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-11(2)22-18(24)17-8-13(10-23(17)12(3)4)21-9-14-15(19)6-5-7-16(14)20/h5-7,11-13,17,21H,8-10H2,1-4H3,(H,22,24)/t13-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 339.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 28954775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).