[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C28H30F2N4O2 — CID 58885783

IUPAC[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C28H30F2N4O2/c29-24-8-3-19(15-25(24)30)18-36-26-16-22(17-32-27(26)31)20-4-6-21(7-5-20)28(35)34-13-9-23(10-14-34)33-11-1-2-12-33/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32)
InChIKeyXFKVJDNDJUKHAD-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.89
Rot. Bonds6

About [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58885783) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID58885783
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C28H30F2N4O2/c29-24-8-3-19(15-25(24)30)18-36-26-16-22(17-32-27(26)31)20-4-6-21(7-5-20)28(35)34-13-9-23(10-14-34)33-11-1-2-12-33/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32)
InChIKeyXFKVJDNDJUKHAD-UHFFFAOYSA-N
XLogP4.89
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-amino-5-[(4-fluoro-3-methylphenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885923
[4-[6-amino-5-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886491
[4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886121
[4-[6-amino-5-[(4,6-dimethylpyrimidin-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885903
[4-[6-amino-5-(1,3-thiazol-4-ylmethoxy)-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885873
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 58886588
[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 90727140
[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58837239
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 58886629
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 58885965
[4-[6-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885758
[4-[6-amino-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885938

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58885783) is [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1ccc(F)c(F)c1.
What is the InChIKey of [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is XFKVJDNDJUKHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c29-24-8-3-19(15-25(24)30)18-36-26-16-22(17-32-27(26)31)20-4-6-21(7-5-20)28(35)34-13-9-23(10-14-34)33-11-1-2-12-33/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32).
What are the key properties of [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 492.57 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58885783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).