1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C47H46ClN7O5 — CID 135146179

IUPAC1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC(C(=O)O)C3)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C
InChIInChI=1S/C47H46ClN7O5/c1-29-36(28-60-44-18-43(59-27-33-15-31(19-49)20-50-21-33)37(17-41(44)48)25-55-13-10-35(24-55)47(57)58)5-3-6-39(29)40-7-4-8-42(30(40)2)53-46-45-34(9-12-51-46)16-32(22-52-45)23-54-14-11-38(56)26-54/h3-9,12,15-18,20-22,35,38,56H,10-11,13-14,23-28H2,1-2H3,(H,51,53)(H,57,58)
InChIKeyGLTZDERTNYTNAY-UHFFFAOYSA-N
MW824.38 g/mol
LogP8.21
Rot. Bonds14

About 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135146179) has the molecular formula C47H46ClN7O5 and a molecular weight of 824.38 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135146179
Molecular FormulaC47H46ClN7O5
Molecular Weight824.38 g/mol
Exact Mass823.32
IUPAC Name1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC(C(=O)O)C3)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C
InChIInChI=1S/C47H46ClN7O5/c1-29-36(28-60-44-18-43(59-27-33-15-31(19-49)20-50-21-33)37(17-41(44)48)25-55-13-10-35(24-55)47(57)58)5-3-6-39(29)40-7-4-8-42(30(40)2)53-46-45-34(9-12-51-46)16-32(22-52-45)23-54-14-11-38(56)26-54/h3-9,12,15-18,20-22,35,38,56H,10-11,13-14,23-28H2,1-2H3,(H,51,53)(H,57,58)
InChIKeyGLTZDERTNYTNAY-UHFFFAOYSA-N
XLogP8.21
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.38
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 135146179) is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC(C(=O)O)C3)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C.
What is the InChIKey of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GLTZDERTNYTNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46ClN7O5/c1-29-36(28-60-44-18-43(59-27-33-15-31(19-49)20-50-21-33)37(17-41(44)48)25-55-13-10-35(24-55)47(57)58)5-3-6-39(29)40-7-4-8-42(30(40)2)53-46-45-34(9-12-51-46)16-32(22-52-45)23-54-14-11-38(56)26-54/h3-9,12,15-18,20-22,35,38,56H,10-11,13-14,23-28H2,1-2H3,(H,51,53)(H,57,58).
What are the key properties of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 824.38 g/mol, XLogP of 8.21, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).