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

C32H30F2N6O4 — CID 118322547

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](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)/t18-,21-,28+/m1/s1
InChIKeyZRPPCASGHVTZNT-XZVJFGJNSA-N
MW600.63 g/mol
LogP5.39
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 118322547) has the molecular formula C32H30F2N6O4 and a molecular weight of 600.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID118322547
Molecular FormulaC32H30F2N6O4
Molecular Weight600.63 g/mol
Exact Mass600.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](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)/t18-,21-,28+/m1/s1
InChIKeyZRPPCASGHVTZNT-XZVJFGJNSA-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

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Related Compounds

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CID 54582875
CID 54582875
CID 54587800
CID 54587800
CID 52918207
CID 52918207
CID 54580238
CID 54580238
CID 54580239
CID 54580239
CID 54581233
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CID 54581234
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CID 54581235
CID 54581235

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 118322547) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)c2oc3ccc(F)cc3c2C)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ZRPPCASGHVTZNT-XZVJFGJNSA-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)/t18-,21-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-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 (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).