(3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide

C18H19F2N3O2 — CID 110203472

IUPAC(3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)[C@@H]1CNC[C@H]1COc1cccnc1
InChIInChI=1S/C18H19F2N3O2/c19-14-3-4-17(20)12(6-14)8-23-18(24)16-10-22-7-13(16)11-25-15-2-1-5-21-9-15/h1-6,9,13,16,22H,7-8,10-11H2,(H,23,24)/t13-,16+/m0/s1
InChIKeyXAKGQFVLKBFBSO-XJKSGUPXSA-N
MW347.37 g/mol
LogP1.89
Rot. Bonds6

About (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203472) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203472
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)[C@@H]1CNC[C@H]1COc1cccnc1
InChIInChI=1S/C18H19F2N3O2/c19-14-3-4-17(20)12(6-14)8-23-18(24)16-10-22-7-13(16)11-25-15-2-1-5-21-9-15/h1-6,9,13,16,22H,7-8,10-11H2,(H,23,24)/t13-,16+/m0/s1
InChIKeyXAKGQFVLKBFBSO-XJKSGUPXSA-N
XLogP1.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide (CID 110203472) is (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide is O=C(NCc1cc(F)ccc1F)[C@@H]1CNC[C@H]1COc1cccnc1.
What is the InChIKey of (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is XAKGQFVLKBFBSO-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c19-14-3-4-17(20)12(6-14)8-23-18(24)16-10-22-7-13(16)11-25-15-2-1-5-21-9-15/h1-6,9,13,16,22H,7-8,10-11H2,(H,23,24)/t13-,16+/m0/s1.
What are the key properties of (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).