2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide

C57H72FN9O4 — CID 177356659

IUPAC2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide
SMILESCCC(C(N)=O)N1C(=O)C2(CCCC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(-n8ccc(NC)cc8=O)ccnc7C)CC6)c(F)c5)CC4)CC3)ccc21
InChIInChI=1S/C57H72FN9O4/c1-7-49(54(59)69)67-51-11-10-42(32-47(51)57(56(67)71)18-8-9-19-57)36-63-28-26-62(27-29-63)35-41-13-21-65(22-14-41)55(70)44-30-38(3)53(48(58)33-44)43-15-23-64(24-16-43)40(5)37(2)31-46-39(4)61-20-12-50(46)66-25-17-45(60-6)34-52(66)68/h10-12,15,17,20,25,30-34,40-41,49,60H,7-9,13-14,16,18-19,21-24,26-29,35-36H2,1-6H3,(H2,59,69)/b37-31+
InChIKeyLSCSMSIKRDDNSH-USLOJTSYSA-N
MW966.26 g/mol
LogP7.70
Rot. Bonds14

About 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide

2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide (PubChem CID 177356659) has the molecular formula C57H72FN9O4 and a molecular weight of 966.26 g/mol. Its IUPAC name is 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide.

Molecular Properties

Compound Name2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide
PubChem CID177356659
Molecular FormulaC57H72FN9O4
Molecular Weight966.26 g/mol
Exact Mass965.57
IUPAC Name2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide
SMILESCCC(C(N)=O)N1C(=O)C2(CCCC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(-n8ccc(NC)cc8=O)ccnc7C)CC6)c(F)c5)CC4)CC3)ccc21
InChIInChI=1S/C57H72FN9O4/c1-7-49(54(59)69)67-51-11-10-42(32-47(51)57(56(67)71)18-8-9-19-57)36-63-28-26-62(27-29-63)35-41-13-21-65(22-14-41)55(70)44-30-38(3)53(48(58)33-44)43-15-23-64(24-16-43)40(5)37(2)31-46-39(4)61-20-12-50(46)66-25-17-45(60-6)34-52(66)68/h10-12,15,17,20,25,30-34,40-41,49,60H,7-9,13-14,16,18-19,21-24,26-29,35-36H2,1-6H3,(H2,59,69)/b37-31+
InChIKeyLSCSMSIKRDDNSH-USLOJTSYSA-N
XLogP7.70
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.26
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide?
The IUPAC name of 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide (CID 177356659) is 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide.
What is the SMILES notation for 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide?
The canonical SMILES for 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide is CCC(C(N)=O)N1C(=O)C2(CCCC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(-n8ccc(NC)cc8=O)ccnc7C)CC6)c(F)c5)CC4)CC3)ccc21.
What is the InChIKey of 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide?
The InChIKey is LSCSMSIKRDDNSH-USLOJTSYSA-N. The full InChI is InChI=1S/C57H72FN9O4/c1-7-49(54(59)69)67-51-11-10-42(32-47(51)57(56(67)71)18-8-9-19-57)36-63-28-26-62(27-29-63)35-41-13-21-65(22-14-41)55(70)44-30-38(3)53(48(58)33-44)43-15-23-64(24-16-43)40(5)37(2)31-46-39(4)61-20-12-50(46)66-25-17-45(60-6)34-52(66)68/h10-12,15,17,20,25,30-34,40-41,49,60H,7-9,13-14,16,18-19,21-24,26-29,35-36H2,1-6H3,(H2,59,69)/b37-31+.
What are the key properties of 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide?
2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide has a molecular weight of 966.26 g/mol, XLogP of 7.70, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]butanamide is sourced from PubChem (CID 177356659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).