1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C44H43N7O5 — CID 135148471

IUPAC1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(C4CN(C(=O)OC(C)(C)C)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C44H43N7O5/c1-25-33(8-6-10-35(25)41-49-37-17-27(16-30(19-45)39(37)55-41)21-50-15-13-29(22-50)42(52)53)34-9-7-11-36(26(34)2)48-40-38-28(12-14-46-40)18-31(20-47-38)32-23-51(24-32)43(54)56-44(3,4)5/h6-12,14,16-18,20,29,32H,13,15,21-24H2,1-5H3,(H,46,48)(H,52,53)
InChIKeyDNJWNJMKUGJONC-UHFFFAOYSA-N
MW749.87 g/mol
LogP8.58
Rot. Bonds8

About 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135148471) has the molecular formula C44H43N7O5 and a molecular weight of 749.87 g/mol. Its IUPAC name is 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135148471
Molecular FormulaC44H43N7O5
Molecular Weight749.87 g/mol
Exact Mass749.33
IUPAC Name1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(C4CN(C(=O)OC(C)(C)C)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C44H43N7O5/c1-25-33(8-6-10-35(25)41-49-37-17-27(16-30(19-45)39(37)55-41)21-50-15-13-29(22-50)42(52)53)34-9-7-11-36(26(34)2)48-40-38-28(12-14-46-40)18-31(20-47-38)32-23-51(24-32)43(54)56-44(3,4)5/h6-12,14,16-18,20,29,32H,13,15,21-24H2,1-5H3,(H,46,48)(H,52,53)
InChIKeyDNJWNJMKUGJONC-UHFFFAOYSA-N
XLogP8.58
TPSA157.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[[7-cyano-2-[3-[3-[(3-cyclopentyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 148770760
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147942
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147787
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;dihydrobromide
CID 155794534
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147837
(3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175566967
2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787406
2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 135147959
(2S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 135148064
1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147828
2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 175787370

Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135148471) is 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(C4CN(C(=O)OC(C)(C)C)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DNJWNJMKUGJONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N7O5/c1-25-33(8-6-10-35(25)41-49-37-17-27(16-30(19-45)39(37)55-41)21-50-15-13-29(22-50)42(52)53)34-9-7-11-36(26(34)2)48-40-38-28(12-14-46-40)18-31(20-47-38)32-23-51(24-32)43(54)56-44(3,4)5/h6-12,14,16-18,20,29,32H,13,15,21-24H2,1-5H3,(H,46,48)(H,52,53).
What are the key properties of 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 749.87 g/mol, XLogP of 8.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135148471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).