N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide

C42H43N7O4S — CID 166036713

IUPACN-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2cc3cc4c(c(C#N)c3o2)CC[C@H]4NCCNS(C)(=O)=O)c1C
InChIInChI=1S/C42H43N7O4S/c1-25-31(32-7-5-9-37(26(32)2)48-42-40-28(12-14-45-42)18-27(22-46-40)23-49-17-13-30(50)24-49)6-4-8-33(25)39-20-29-19-35-34(36(21-43)41(29)53-39)10-11-38(35)44-15-16-47-54(3,51)52/h4-9,12,14,18-20,22,30,38,44,47,50H,10-11,13,15-17,23-24H2,1-3H3,(H,45,48)/t30-,38-/m1/s1
InChIKeyDKDJQFCRSWNIHQ-UKZNZPTOSA-N
MW741.92 g/mol
LogP6.63
Rot. Bonds11

About N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide

N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide (PubChem CID 166036713) has the molecular formula C42H43N7O4S and a molecular weight of 741.92 g/mol. Its IUPAC name is N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide
PubChem CID166036713
Molecular FormulaC42H43N7O4S
Molecular Weight741.92 g/mol
Exact Mass741.31
IUPAC NameN-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2cc3cc4c(c(C#N)c3o2)CC[C@H]4NCCNS(C)(=O)=O)c1C
InChIInChI=1S/C42H43N7O4S/c1-25-31(32-7-5-9-37(26(32)2)48-42-40-28(12-14-45-42)18-27(22-46-40)23-49-17-13-30(50)24-49)6-4-8-33(25)39-20-29-19-35-34(36(21-43)41(29)53-39)10-11-38(35)44-15-16-47-54(3,51)52/h4-9,12,14,18-20,22,30,38,44,47,50H,10-11,13,15-17,23-24H2,1-3H3,(H,45,48)/t30-,38-/m1/s1
InChIKeyDKDJQFCRSWNIHQ-UKZNZPTOSA-N
XLogP6.63
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide (CID 166036713) is N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2cc3cc4c(c(C#N)c3o2)CC[C@H]4NCCNS(C)(=O)=O)c1C.
What is the InChIKey of N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide?
The InChIKey is DKDJQFCRSWNIHQ-UKZNZPTOSA-N. The full InChI is InChI=1S/C42H43N7O4S/c1-25-31(32-7-5-9-37(26(32)2)48-42-40-28(12-14-45-42)18-27(22-46-40)23-49-17-13-30(50)24-49)6-4-8-33(25)39-20-29-19-35-34(36(21-43)41(29)53-39)10-11-38(35)44-15-16-47-54(3,51)52/h4-9,12,14,18-20,22,30,38,44,47,50H,10-11,13,15-17,23-24H2,1-3H3,(H,45,48)/t30-,38-/m1/s1.
What are the key properties of N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide?
N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide has a molecular weight of 741.92 g/mol, XLogP of 6.63, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 166036713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).