5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one

C50H63FN8O3 — CID 177356448

IUPAC5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCNc1ccn(-c2ccnc(C)c2/C=C(\C)CN2CCC(c3c(C)cc(C(=O)N4CCC(CN5CCN(Cc6ccc7c(c6)C(C)(C)C(=O)N7)CC5)CC4)cc3F)CC2)c(=O)c1
InChIInChI=1S/C50H63FN8O3/c1-33(25-41-35(3)53-15-9-45(41)59-20-14-40(52-6)29-46(59)60)30-55-16-12-38(13-17-55)47-34(2)26-39(28-43(47)51)48(61)58-18-10-36(11-19-58)31-56-21-23-57(24-22-56)32-37-7-8-44-42(27-37)50(4,5)49(62)54-44/h7-9,14-15,20,25-29,36,38,52H,10-13,16-19,21-24,30-32H2,1-6H3,(H,54,62)/b33-25+
InChIKeyHQGFOMUPXBTALE-INKHBPHZSA-N
MW843.11 g/mol
LogP7.21
Rot. Bonds11

About 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one

5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 177356448) has the molecular formula C50H63FN8O3 and a molecular weight of 843.11 g/mol. Its IUPAC name is 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID177356448
Molecular FormulaC50H63FN8O3
Molecular Weight843.11 g/mol
Exact Mass842.50
IUPAC Name5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCNc1ccn(-c2ccnc(C)c2/C=C(\C)CN2CCC(c3c(C)cc(C(=O)N4CCC(CN5CCN(Cc6ccc7c(c6)C(C)(C)C(=O)N7)CC5)CC4)cc3F)CC2)c(=O)c1
InChIInChI=1S/C50H63FN8O3/c1-33(25-41-35(3)53-15-9-45(41)59-20-14-40(52-6)29-46(59)60)30-55-16-12-38(13-17-55)47-34(2)26-39(28-43(47)51)48(61)58-18-10-36(11-19-58)31-56-21-23-57(24-22-56)32-37-7-8-44-42(27-37)50(4,5)49(62)54-44/h7-9,14-15,20,25-29,36,38,52H,10-13,16-19,21-24,30-32H2,1-6H3,(H,54,62)/b33-25+
InChIKeyHQGFOMUPXBTALE-INKHBPHZSA-N
XLogP7.21
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.11
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one (CID 177356448) is 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one is CNc1ccn(-c2ccnc(C)c2/C=C(\C)CN2CCC(c3c(C)cc(C(=O)N4CCC(CN5CCN(Cc6ccc7c(c6)C(C)(C)C(=O)N7)CC5)CC4)cc3F)CC2)c(=O)c1.
What is the InChIKey of 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is HQGFOMUPXBTALE-INKHBPHZSA-N. The full InChI is InChI=1S/C50H63FN8O3/c1-33(25-41-35(3)53-15-9-45(41)59-20-14-40(52-6)29-46(59)60)30-55-16-12-38(13-17-55)47-34(2)26-39(28-43(47)51)48(61)58-18-10-36(11-19-58)31-56-21-23-57(24-22-56)32-37-7-8-44-42(27-37)50(4,5)49(62)54-44/h7-9,14-15,20,25-29,36,38,52H,10-13,16-19,21-24,30-32H2,1-6H3,(H,54,62)/b33-25+.
What are the key properties of 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one?
5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 843.11 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 177356448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).