1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide

C32H30F2N6O4 — CID 123844875

IUPAC1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC(C)c2oc3ccc(F)cc3c2C)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C32H30F2N6O4/c1-17-24-8-20(33)4-7-29(24)44-31(17)18(2)37-32(43)28-9-21(34)13-40(28)30(42)15-39-14-26(19(3)41)25-10-22(5-6-27(25)39)38-23-11-35-16-36-12-23/h4-8,10-12,14,16,18,21,28,38H,9,13,15H2,1-3H3,(H,37,43)
InChIKeyZRPPCASGHVTZNT-UHFFFAOYSA-N
MW600.63 g/mol
LogP5.39
Rot. Bonds8

About 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 123844875) has the molecular formula C32H30F2N6O4 and a molecular weight of 600.63 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID123844875
Molecular FormulaC32H30F2N6O4
Molecular Weight600.63 g/mol
Exact Mass600.23
IUPAC Name1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC(C)c2oc3ccc(F)cc3c2C)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C32H30F2N6O4/c1-17-24-8-20(33)4-7-29(24)44-31(17)18(2)37-32(43)28-9-21(34)13-40(28)30(42)15-39-14-26(19(3)41)25-10-22(5-6-27(25)39)38-23-11-35-16-36-12-23/h4-8,10-12,14,16,18,21,28,38H,9,13,15H2,1-3H3,(H,37,43)
InChIKeyZRPPCASGHVTZNT-UHFFFAOYSA-N
XLogP5.39
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-{(3s)-1-[4-(1-Benzofuran-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-3-Ethyl-1,3-Dihydro-2h-Benzimidazol-2-One
CID 25198728
3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492943
(3S)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492999
(3R)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141493000
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-methylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54582875
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54587800
1-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)piperidin-3-yl)-3-ethyl-1H-benzo[d]imidazol-2(3H)-one
CID 52918207
(S)-3-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54580238
1-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)azepan-3-yl)-3-methyl-1H-benzo[d]imidazol-2(3H)-one
CID 54580239
(R)-3-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581233
rac-3-(1-(6-(benzofuran-2-yl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581234
(S)-3-(1-(2-amino-6-(benzofuran-2-yl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581235

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 123844875) is 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NC(C)c2oc3ccc(F)cc3c2C)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ZRPPCASGHVTZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O4/c1-17-24-8-20(33)4-7-29(24)44-31(17)18(2)37-32(43)28-9-21(34)13-40(28)30(42)15-39-14-26(19(3)41)25-10-22(5-6-27(25)39)38-23-11-35-16-36-12-23/h4-8,10-12,14,16,18,21,28,38H,9,13,15H2,1-3H3,(H,37,43).
What are the key properties of 1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 600.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123844875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).