2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid

C33H30Cl2F3N5O5 — CID 169428833

IUPAC2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC(=O)O)C5)c3Cl)c2Cl)cnc1CN1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C33H30Cl2F3N5O5/c1-47-30-19-9-10-42(15-27(44)45)13-18(19)11-24(40-30)22-7-3-5-20(28(22)34)21-6-4-8-23(29(21)35)25-12-39-26(31(41-25)48-2)14-43-16-32(46,17-43)33(36,37)38/h3-8,11-12,46H,9-10,13-17H2,1-2H3,(H,44,45)
InChIKeyAVWFLPXXRMMKNM-UHFFFAOYSA-N
MW704.53 g/mol
LogP5.75
Rot. Bonds9

About 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid

2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid (PubChem CID 169428833) has the molecular formula C33H30Cl2F3N5O5 and a molecular weight of 704.53 g/mol. Its IUPAC name is 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
PubChem CID169428833
Molecular FormulaC33H30Cl2F3N5O5
Molecular Weight704.53 g/mol
Exact Mass703.16
IUPAC Name2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC(=O)O)C5)c3Cl)c2Cl)cnc1CN1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C33H30Cl2F3N5O5/c1-47-30-19-9-10-42(15-27(44)45)13-18(19)11-24(40-30)22-7-3-5-20(28(22)34)21-6-4-8-23(29(21)35)25-12-39-26(31(41-25)48-2)14-43-16-32(46,17-43)33(36,37)38/h3-8,11-12,46H,9-10,13-17H2,1-2H3,(H,44,45)
InChIKeyAVWFLPXXRMMKNM-UHFFFAOYSA-N
XLogP5.75
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid with MolForge

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Related Compounds

US10710986, Example 615
CID 139430461
US10710986, Example 619
CID 139430468
US10710986, Example 616
CID 139430469
US10710986, Example 617
CID 139457626
US10710986, Example 642
CID 139429536
US10710986, Example 635
CID 139430041
US10710986, Example 439
CID 139430326
US10710986, Example 438
CID 139416273
US10710986, Example 436
CID 139429906
1-[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid
CID 167374244
1-[(7S)-3-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylic acid
CID 167374253
2-[7-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid
CID 167374266

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
The IUPAC name of 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid (CID 169428833) is 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC(=O)O)C5)c3Cl)c2Cl)cnc1CN1CC(O)(C(F)(F)F)C1.
What is the InChIKey of 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
The InChIKey is AVWFLPXXRMMKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N5O5/c1-47-30-19-9-10-42(15-27(44)45)13-18(19)11-24(40-30)22-7-3-5-20(28(22)34)21-6-4-8-23(29(21)35)25-12-39-26(31(41-25)48-2)14-43-16-32(46,17-43)33(36,37)38/h3-8,11-12,46H,9-10,13-17H2,1-2H3,(H,44,45).
What are the key properties of 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid?
2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid has a molecular weight of 704.53 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-chloro-3-[2-chloro-3-[5-[[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]acetic acid is sourced from PubChem (CID 169428833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).