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]piperidine-2-carboxylic acid

C48H48ClN7O5 — CID 135146096

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]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C
InChIInChI=1S/C48H48ClN7O5/c1-30-36(29-61-45-20-44(60-28-34-17-32(21-50)22-51-23-34)37(19-41(45)49)26-56-15-4-3-11-43(56)48(58)59)7-5-8-39(30)40-9-6-10-42(31(40)2)54-47-46-35(12-14-52-47)18-33(24-53-46)25-55-16-13-38(57)27-55/h5-10,12,14,17-20,22-24,38,43,57H,3-4,11,13,15-16,25-29H2,1-2H3,(H,52,54)(H,58,59)
InChIKeyNKIJVERPHZFFTE-UHFFFAOYSA-N
MW838.41 g/mol
LogP8.74
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]piperidine-2-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]piperidine-2-carboxylic acid (PubChem CID 135146096) has the molecular formula C48H48ClN7O5 and a molecular weight of 838.41 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]piperidine-2-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]piperidine-2-carboxylic acid
PubChem CID135146096
Molecular FormulaC48H48ClN7O5
Molecular Weight838.41 g/mol
Exact Mass837.34
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]piperidine-2-carboxylic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C
InChIInChI=1S/C48H48ClN7O5/c1-30-36(29-61-45-20-44(60-28-34-17-32(21-50)22-51-23-34)37(19-41(45)49)26-56-15-4-3-11-43(56)48(58)59)7-5-8-39(30)40-9-6-10-42(31(40)2)54-47-46-35(12-14-52-47)18-33(24-53-46)25-55-16-13-38(57)27-55/h5-10,12,14,17-20,22-24,38,43,57H,3-4,11,13,15-16,25-29H2,1-2H3,(H,52,54)(H,58,59)
InChIKeyNKIJVERPHZFFTE-UHFFFAOYSA-N
XLogP8.74
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.41
LogP ≤ 58.74
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]piperidine-2-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]piperidine-2-carboxylic acid (CID 135146096) 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]piperidine-2-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]piperidine-2-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]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3C(=O)O)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]piperidine-2-carboxylic acid?
The InChIKey is NKIJVERPHZFFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48ClN7O5/c1-30-36(29-61-45-20-44(60-28-34-17-32(21-50)22-51-23-34)37(19-41(45)49)26-56-15-4-3-11-43(56)48(58)59)7-5-8-39(30)40-9-6-10-42(31(40)2)54-47-46-35(12-14-52-47)18-33(24-53-46)25-55-16-13-38(57)27-55/h5-10,12,14,17-20,22-24,38,43,57H,3-4,11,13,15-16,25-29H2,1-2H3,(H,52,54)(H,58,59).
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]piperidine-2-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]piperidine-2-carboxylic acid has a molecular weight of 838.41 g/mol, XLogP of 8.74, 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]piperidine-2-carboxylic acid is sourced from PubChem (CID 135146096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).