2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C40H42FN7O5 — CID 164566231

IUPAC2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4F)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H42FN7O5/c1-51-34-14-26(15-35(52-2)31(34)18-42-17-25-11-13-36(49)45-25)48-33-9-5-6-27(30(33)19-44-48)28-7-4-8-29(38(28)41)32-12-10-24(39(46-32)53-3)20-47-22-40(23-47)16-37(50)43-21-40/h4-10,12,14-15,19,25,42H,11,13,16-18,20-23H2,1-3H3,(H,43,50)(H,45,49)/t25-/m0/s1
InChIKeyBUQDTNSKKQUDCI-VWLOTQADSA-N
MW719.82 g/mol
LogP4.61
Rot. Bonds12

About 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 164566231) has the molecular formula C40H42FN7O5 and a molecular weight of 719.82 g/mol. Its IUPAC name is 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID164566231
Molecular FormulaC40H42FN7O5
Molecular Weight719.82 g/mol
Exact Mass719.32
IUPAC Name2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4F)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H42FN7O5/c1-51-34-14-26(15-35(52-2)31(34)18-42-17-25-11-13-36(49)45-25)48-33-9-5-6-27(30(33)19-44-48)28-7-4-8-29(38(28)41)32-12-10-24(39(46-32)53-3)20-47-22-40(23-47)16-37(50)43-21-40/h4-10,12,14-15,19,25,42H,11,13,16-18,20-23H2,1-3H3,(H,43,50)(H,45,49)/t25-/m0/s1
InChIKeyBUQDTNSKKQUDCI-VWLOTQADSA-N
XLogP4.61
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.82
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[2-fluoro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde
CID 164566291
1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide
CID 164566356
(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 177379898
(3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 164566473
2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697724
2-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxyimidazo[1,2-a]pyridin-2-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697073
1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 164566453
2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[6-oxo-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1H-pyridin-2-yl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 167160314
2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 164566332
2-[[6-[2-chloro-3-[4-chloro-5-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-3-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170696812
2-[[6-[2-chloro-3-[3-chloro-2-[(5R)-5-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697840
2-[[4-[4-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-3-pyridinyl]-2-methoxyphenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697184

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 164566231) is 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4F)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is BUQDTNSKKQUDCI-VWLOTQADSA-N. The full InChI is InChI=1S/C40H42FN7O5/c1-51-34-14-26(15-35(52-2)31(34)18-42-17-25-11-13-36(49)45-25)48-33-9-5-6-27(30(33)19-44-48)28-7-4-8-29(38(28)41)32-12-10-24(39(46-32)53-3)20-47-22-40(23-47)16-37(50)43-21-40/h4-10,12,14-15,19,25,42H,11,13,16-18,20-23H2,1-3H3,(H,43,50)(H,45,49)/t25-/m0/s1.
What are the key properties of 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 719.82 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 164566231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).