3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine

C23H23ClFN3O — CID 174487943

IUPAC3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
SMILESNc1ncc(-c2ccc(CN3CCCC3)cc2)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFN3O/c24-21-12-20(25)8-7-18(21)15-29-22-11-19(13-27-23(22)26)17-5-3-16(4-6-17)14-28-9-1-2-10-28/h3-8,11-13H,1-2,9-10,14-15H2,(H2,26,27)
InChIKeyAXFOIPSFERIWHU-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.30
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine

3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine (PubChem CID 174487943) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
PubChem CID174487943
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
SMILESNc1ncc(-c2ccc(CN3CCCC3)cc2)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFN3O/c24-21-12-20(25)8-7-18(21)15-29-22-11-19(13-27-23(22)26)17-5-3-16(4-6-17)14-28-9-1-2-10-28/h3-8,11-13H,1-2,9-10,14-15H2,(H2,26,27)
InChIKeyAXFOIPSFERIWHU-UHFFFAOYSA-N
XLogP5.30
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dichlorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174487807
3-[(2-chlorophenyl)methoxy]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine
CID 174502020
[4-[6-amino-5-[(2-chloro-4-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886272
CID 89393220
CID 89393220
3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174502015
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174487822
3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine
CID 174488011
3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
CID 132591447
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(3-aminopyrrolidin-1-yl)methanone
CID 21111227
[3-chloro-4-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 102663556
4-[2-fluoro-5-[4-(piperidin-1-ylmethyl)phenyl]-3-pyridinyl]-6-methoxypyridin-3-amine
CID 58266841
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 21111228

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine (CID 174487943) is 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine is Nc1ncc(-c2ccc(CN3CCCC3)cc2)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
The InChIKey is AXFOIPSFERIWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c24-21-12-20(25)8-7-18(21)15-29-22-11-19(13-27-23(22)26)17-5-3-16(4-6-17)14-28-9-1-2-10-28/h3-8,11-13H,1-2,9-10,14-15H2,(H2,26,27).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine?
3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine has a molecular weight of 411.91 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 174487943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).