N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline

C32H31F3N6O — CID 166923160

IUPACN-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCC4CCNCC4(F)F)cc3c2)n1
InChIInChI=1S/C32H31F3N6O/c1-20-5-4-8-28(39-20)31-30(40-29(41-31)18-38-27-7-3-2-6-25(27)33)21-9-10-26-22(15-21)16-24(17-37-26)42-14-12-23-11-13-36-19-32(23,34)35/h2-10,15-17,23,36,38H,11-14,18-19H2,1H3,(H,40,41)
InChIKeyYSWZHYQYJAXGSN-UHFFFAOYSA-N
MW572.64 g/mol
LogP6.76
Rot. Bonds9

About N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline

N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline (PubChem CID 166923160) has the molecular formula C32H31F3N6O and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline
PubChem CID166923160
Molecular FormulaC32H31F3N6O
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC NameN-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCC4CCNCC4(F)F)cc3c2)n1
InChIInChI=1S/C32H31F3N6O/c1-20-5-4-8-28(39-20)31-30(40-29(41-31)18-38-27-7-3-2-6-25(27)33)21-9-10-26-22(15-21)16-24(17-37-26)42-14-12-23-11-13-36-19-32(23,34)35/h2-10,15-17,23,36,38H,11-14,18-19H2,1H3,(H,40,41)
InChIKeyYSWZHYQYJAXGSN-UHFFFAOYSA-N
XLogP6.76
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?
The IUPAC name of N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline (CID 166923160) is N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline.
What is the SMILES notation for N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?
The canonical SMILES for N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline is Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCC4CCNCC4(F)F)cc3c2)n1.
What is the InChIKey of N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?
The InChIKey is YSWZHYQYJAXGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O/c1-20-5-4-8-28(39-20)31-30(40-29(41-31)18-38-27-7-3-2-6-25(27)33)21-9-10-26-22(15-21)16-24(17-37-26)42-14-12-23-11-13-36-19-32(23,34)35/h2-10,15-17,23,36,38H,11-14,18-19H2,1H3,(H,40,41).
What are the key properties of N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline?
N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline has a molecular weight of 572.64 g/mol, XLogP of 6.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[2-(3,3-difluoropiperidin-4-yl)ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluoroaniline is sourced from PubChem (CID 166923160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).