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

C30H28FN7O5 — CID 118322579

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2NC(=O)C(C)O3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H28FN7O5/c1-16(39)22-13-37(24-7-6-19(9-21(22)24)34-20-10-32-15-33-11-20)14-27(40)38-12-18(31)8-25(38)30(42)35-23-4-3-5-26-28(23)36-29(41)17(2)43-26/h3-7,9-11,13,15,17-18,25,34H,8,12,14H2,1-2H3,(H,35,42)(H,36,41)/t17?,18-,25+/m1/s1
InChIKeyMSSBTSNIUCZFOW-IMVPFUBLSA-N
MW585.60 g/mol
LogP3.67
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 118322579) has the molecular formula C30H28FN7O5 and a molecular weight of 585.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide
PubChem CID118322579
Molecular FormulaC30H28FN7O5
Molecular Weight585.60 g/mol
Exact Mass585.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2NC(=O)C(C)O3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H28FN7O5/c1-16(39)22-13-37(24-7-6-19(9-21(22)24)34-20-10-32-15-33-11-20)14-27(40)38-12-18(31)8-25(38)30(42)35-23-4-3-5-26-28(23)36-29(41)17(2)43-26/h3-7,9-11,13,15,17-18,25,34H,8,12,14H2,1-2H3,(H,35,42)(H,36,41)/t17?,18-,25+/m1/s1
InChIKeyMSSBTSNIUCZFOW-IMVPFUBLSA-N
XLogP3.67
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.60
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide with MolForge

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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-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide (CID 118322579) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)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-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2NC(=O)C(C)O3)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-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is MSSBTSNIUCZFOW-IMVPFUBLSA-N. The full InChI is InChI=1S/C30H28FN7O5/c1-16(39)22-13-37(24-7-6-19(9-21(22)24)34-20-10-32-15-33-11-20)14-27(40)38-12-18(31)8-25(38)30(42)35-23-4-3-5-26-28(23)36-29(41)17(2)43-26/h3-7,9-11,13,15,17-18,25,34H,8,12,14H2,1-2H3,(H,35,42)(H,36,41)/t17?,18-,25+/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-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).