(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine

C18H21F2N3 — CID 97158257

IUPAC(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
SMILESC[C@@H](NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1cccnc1
InChIInChI=1S/C18H21F2N3/c1-13(15-3-2-7-21-11-15)22-10-14-6-8-23(12-14)16-4-5-17(19)18(20)9-16/h2-5,7,9,11,13-14,22H,6,8,10,12H2,1H3/t13-,14+/m1/s1
InChIKeyIOZJKFFQOXQYPD-KGLIPLIRSA-N
MW317.38 g/mol
LogP3.54
Rot. Bonds5

About (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine

(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine (PubChem CID 97158257) has the molecular formula C18H21F2N3 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
PubChem CID97158257
Molecular FormulaC18H21F2N3
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
SMILESC[C@@H](NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1cccnc1
InChIInChI=1S/C18H21F2N3/c1-13(15-3-2-7-21-11-15)22-10-14-6-8-23(12-14)16-4-5-17(19)18(20)9-16/h2-5,7,9,11,13-14,22H,6,8,10,12H2,1H3/t13-,14+/m1/s1
InChIKeyIOZJKFFQOXQYPD-KGLIPLIRSA-N
XLogP3.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine (CID 97158257) is (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine is C[C@@H](NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1cccnc1.
What is the InChIKey of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine?
The InChIKey is IOZJKFFQOXQYPD-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H21F2N3/c1-13(15-3-2-7-21-11-15)22-10-14-6-8-23(12-14)16-4-5-17(19)18(20)9-16/h2-5,7,9,11,13-14,22H,6,8,10,12H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine?
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine has a molecular weight of 317.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 97158257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).