4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide

C54H67FN10O3 — CID 175871788

IUPAC4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(N(C)C5CCNCC5)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C54H67FN10O3/c1-33(2)58-51(66)42-30-46(44(55)26-35(42)5)60-50-49-47(57-32-64(49)34(3)4)31-45(59-50)37-12-15-43-48(27-37)65(41-28-40(29-41)62-22-8-7-9-23-62)53(68)54(43)18-24-63(25-19-54)52(67)36-10-13-38(14-11-36)61(6)39-16-20-56-21-17-39/h10-15,26-27,30-34,39-41,56H,7-9,16-25,28-29H2,1-6H3,(H,58,66)(H,59,60)
InChIKeyTVFRGFGIOJYGCZ-UHFFFAOYSA-N
MW923.19 g/mol
LogP8.73
Rot. Bonds11

About 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide

4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 175871788) has the molecular formula C54H67FN10O3 and a molecular weight of 923.19 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide
PubChem CID175871788
Molecular FormulaC54H67FN10O3
Molecular Weight923.19 g/mol
Exact Mass922.54
IUPAC Name4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(N(C)C5CCNCC5)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C54H67FN10O3/c1-33(2)58-51(66)42-30-46(44(55)26-35(42)5)60-50-49-47(57-32-64(49)34(3)4)31-45(59-50)37-12-15-43-48(27-37)65(41-28-40(29-41)62-22-8-7-9-23-62)53(68)54(43)18-24-63(25-19-54)52(67)36-10-13-38(14-11-36)61(6)39-16-20-56-21-17-39/h10-15,26-27,30-34,39-41,56H,7-9,16-25,28-29H2,1-6H3,(H,58,66)(H,59,60)
InChIKeyTVFRGFGIOJYGCZ-UHFFFAOYSA-N
XLogP8.73
TPSA130.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.19
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide (CID 175871788) is 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(N(C)C5CCNCC5)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.
What is the InChIKey of 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is TVFRGFGIOJYGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67FN10O3/c1-33(2)58-51(66)42-30-46(44(55)26-35(42)5)60-50-49-47(57-32-64(49)34(3)4)31-45(59-50)37-12-15-43-48(27-37)65(41-28-40(29-41)62-22-8-7-9-23-62)53(68)54(43)18-24-63(25-19-54)52(67)36-10-13-38(14-11-36)61(6)39-16-20-56-21-17-39/h10-15,26-27,30-34,39-41,56H,7-9,16-25,28-29H2,1-6H3,(H,58,66)(H,59,60).
What are the key properties of 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide?
4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 923.19 g/mol, XLogP of 8.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-[[6-[1'-[4-[methyl(piperidin-4-yl)amino]benzoyl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 175871788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).