1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

C29H24F4N6O5 — CID 123527303

IUPAC1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C)(F)CC2C(=O)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H24F4N6O5/c1-15(40)19-11-38(22-4-3-16(5-18(19)22)36-17-9-34-14-35-10-17)12-26(41)39-13-28(2,31)8-23(39)27(42)37-21-7-25-24(6-20(21)30)43-29(32,33)44-25/h3-7,9-11,14,23,36H,8,12-13H2,1-2H3,(H,37,42)
InChIKeyWLNXUCXNJIGGGF-UHFFFAOYSA-N
MW612.54 g/mol
LogP4.81
Rot. Bonds7

About 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 123527303) has the molecular formula C29H24F4N6O5 and a molecular weight of 612.54 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
PubChem CID123527303
Molecular FormulaC29H24F4N6O5
Molecular Weight612.54 g/mol
Exact Mass612.17
IUPAC Name1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C)(F)CC2C(=O)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H24F4N6O5/c1-15(40)19-11-38(22-4-3-16(5-18(19)22)36-17-9-34-14-35-10-17)12-26(41)39-13-28(2,31)8-23(39)27(42)37-21-7-25-24(6-20(21)30)43-29(32,33)44-25/h3-7,9-11,14,23,36H,8,12-13H2,1-2H3,(H,37,42)
InChIKeyWLNXUCXNJIGGGF-UHFFFAOYSA-N
XLogP4.81
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(methylamino)pyrimidin-4-yl)methylamino)benzamide
CID 11697289
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(dimethylamino)pyrimidin-4-yl)methylamino)benzamide
CID 44442401
2-((2-(3-(1H-imidazol-1-yl)propylamino)pyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442408
2-((2-(2-(1H-imidazol-5-yl)ethylamino)pyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442409
2-((5H-imidazo[4,5-c]pyridin-5-yl)methyl)-N-(benzo[d][1,3]dioxol-5-yl)benzamide
CID 44409431
14-[(3-Imidazol-1-ylpropylamino)methyl]-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4,6,8,13,15,17(21),22-nonaen-10-one
CID 49863791
N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
CID 118322367
(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 118322405
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322421
US10660876, Cmpd No. 75
CID 118322515
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(2,2,6-trifluorobenzo[d][1,3] dioxol-5-yl)pyrrolidine-2-carboxamide
CID 118322537
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322573

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (CID 123527303) is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(C)(F)CC2C(=O)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is WLNXUCXNJIGGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O5/c1-15(40)19-11-38(22-4-3-16(5-18(19)22)36-17-9-34-14-35-10-17)12-26(41)39-13-28(2,31)8-23(39)27(42)37-21-7-25-24(6-20(21)30)43-29(32,33)44-25/h3-7,9-11,14,23,36H,8,12-13H2,1-2H3,(H,37,42).
What are the key properties of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 612.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123527303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).