(3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid

C46H46N6O4S — CID 167201488

IUPAC(3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2cc3cc4c(c(C#N)c3o2)CCCC4CSN2CC[C@@H](C(=O)O)C2)c1C
InChIInChI=1S/C46H46N6O4S/c1-27-35(36-8-5-11-41(28(36)2)50-45-43-30(12-15-48-45)18-29(22-49-43)23-51-16-14-34(53)25-51)7-4-9-37(27)42-20-33-19-39-32(26-57-52-17-13-31(24-52)46(54)55)6-3-10-38(39)40(21-47)44(33)56-42/h4-5,7-9,11-12,15,18-20,22,31-32,34,53H,3,6,10,13-14,16-17,23-26H2,1-2H3,(H,48,50)(H,54,55)/t31-,32?,34-/m1/s1
InChIKeyAKOJJOKCAWGCDG-HDMYTLRGSA-N
MW778.98 g/mol
LogP8.98
Rot. Bonds10

About (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid (PubChem CID 167201488) has the molecular formula C46H46N6O4S and a molecular weight of 778.98 g/mol. Its IUPAC name is (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid
PubChem CID167201488
Molecular FormulaC46H46N6O4S
Molecular Weight778.98 g/mol
Exact Mass778.33
IUPAC Name(3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2cc3cc4c(c(C#N)c3o2)CCCC4CSN2CC[C@@H](C(=O)O)C2)c1C
InChIInChI=1S/C46H46N6O4S/c1-27-35(36-8-5-11-41(28(36)2)50-45-43-30(12-15-48-45)18-29(22-49-43)23-51-16-14-34(53)25-51)7-4-9-37(27)42-20-33-19-39-32(26-57-52-17-13-31(24-52)46(54)55)6-3-10-38(39)40(21-47)44(33)56-42/h4-5,7-9,11-12,15,18-20,22,31-32,34,53H,3,6,10,13-14,16-17,23-26H2,1-2H3,(H,48,50)(H,54,55)/t31-,32?,34-/m1/s1
InChIKeyAKOJJOKCAWGCDG-HDMYTLRGSA-N
XLogP8.98
TPSA138.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.98
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid (CID 167201488) is (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2cc3cc4c(c(C#N)c3o2)CCCC4CSN2CC[C@@H](C(=O)O)C2)c1C.
What is the InChIKey of (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AKOJJOKCAWGCDG-HDMYTLRGSA-N. The full InChI is InChI=1S/C46H46N6O4S/c1-27-35(36-8-5-11-41(28(36)2)50-45-43-30(12-15-48-45)18-29(22-49-43)23-51-16-14-34(53)25-51)7-4-9-37(27)42-20-33-19-39-32(26-57-52-17-13-31(24-52)46(54)55)6-3-10-38(39)40(21-47)44(33)56-42/h4-5,7-9,11-12,15,18-20,22,31-32,34,53H,3,6,10,13-14,16-17,23-26H2,1-2H3,(H,48,50)(H,54,55)/t31-,32?,34-/m1/s1.
What are the key properties of (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid has a molecular weight of 778.98 g/mol, XLogP of 8.98, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]methylsulfanyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167201488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).