2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid

C27H28ClFN6O4 — CID 139208520

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)nc21
InChIInChI=1S/C27H28ClFN6O4/c1-38-12-11-35-23(33-25-26(35)32-22(14-30-25)27(36)37)15-34-9-7-17(8-10-34)21-3-2-4-24(31-21)39-16-18-5-6-19(28)13-20(18)29/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,36,37)
InChIKeyIVAAQYMIXMETCG-UHFFFAOYSA-N
MW555.01 g/mol
LogP4.32
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid (PubChem CID 139208520) has the molecular formula C27H28ClFN6O4 and a molecular weight of 555.01 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid
PubChem CID139208520
Molecular FormulaC27H28ClFN6O4
Molecular Weight555.01 g/mol
Exact Mass554.18
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)nc21
InChIInChI=1S/C27H28ClFN6O4/c1-38-12-11-35-23(33-25-26(35)32-22(14-30-25)27(36)37)15-34-9-7-17(8-10-34)21-3-2-4-24(31-21)39-16-18-5-6-19(28)13-20(18)29/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,36,37)
InChIKeyIVAAQYMIXMETCG-UHFFFAOYSA-N
XLogP4.32
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid (CID 139208520) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ncc(C(=O)O)nc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid?
The InChIKey is IVAAQYMIXMETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O4/c1-38-12-11-35-23(33-25-26(35)32-22(14-30-25)27(36)37)15-34-9-7-17(8-10-34)21-3-2-4-24(31-21)39-16-18-5-6-19(28)13-20(18)29/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,36,37).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid has a molecular weight of 555.01 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyrazine-5-carboxylic acid is sourced from PubChem (CID 139208520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).