[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C30H34ClFN4O2 — CID 90727140

IUPAC[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(F)c(CCOc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1Cl
InChIInChI=1S/C30H34ClFN4O2/c1-20-4-9-26(32)25(28(20)31)12-17-38-27-18-23(19-34-29(27)33)21-5-7-22(8-6-21)30(37)36-15-10-24(11-16-36)35-13-2-3-14-35/h4-9,18-19,24H,2-3,10-17H2,1H3,(H2,33,34)
InChIKeyYWPSURAYAKEPQP-UHFFFAOYSA-N
MW537.08 g/mol
LogP5.75
Rot. Bonds7

About [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 90727140) has the molecular formula C30H34ClFN4O2 and a molecular weight of 537.08 g/mol. Its IUPAC name is [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID90727140
Molecular FormulaC30H34ClFN4O2
Molecular Weight537.08 g/mol
Exact Mass536.24
IUPAC Name[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(F)c(CCOc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1Cl
InChIInChI=1S/C30H34ClFN4O2/c1-20-4-9-26(32)25(28(20)31)12-17-38-27-18-23(19-34-29(27)33)21-5-7-22(8-6-21)30(37)36-15-10-24(11-16-36)35-13-2-3-14-35/h4-9,18-19,24H,2-3,10-17H2,1H3,(H2,33,34)
InChIKeyYWPSURAYAKEPQP-UHFFFAOYSA-N
XLogP5.75
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 91263211
[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885783
[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-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
CID 91589682
[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58837239
[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
[4-[6-amino-5-(1,3-thiazol-4-ylmethoxy)-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885873
[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-[(3-bromophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886491
[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-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885762

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 90727140) is [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1ccc(F)c(CCOc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1Cl.
What is the InChIKey of [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is YWPSURAYAKEPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-20-4-9-26(32)25(28(20)31)12-17-38-27-18-23(19-34-29(27)33)21-5-7-22(8-6-21)30(37)36-15-10-24(11-16-36)35-13-2-3-14-35/h4-9,18-19,24H,2-3,10-17H2,1H3,(H2,33,34).
What are the key properties of [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 537.08 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[2-(2-chloro-6-fluoro-3-methylphenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 90727140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).