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

C33H33F2N7O4 — CID 118322534

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cc(C)ccc3F)C2=O)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C33H33F2N7O4/c1-19-5-7-26(35)29(10-19)41-9-3-4-27(33(41)46)39-32(45)30-11-21(34)15-42(30)31(44)17-40-16-25(20(2)43)24-12-22(6-8-28(24)40)38-23-13-36-18-37-14-23/h5-8,10,12-14,16,18,21,27,30,38H,3-4,9,11,15,17H2,1-2H3,(H,39,45)/t21-,27?,30+/m1/s1
InChIKeyNCZJJJKTTOBGNN-MNOFBEFESA-N
MW629.67 g/mol
LogP4.08
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 118322534) has the molecular formula C33H33F2N7O4 and a molecular weight of 629.67 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID118322534
Molecular FormulaC33H33F2N7O4
Molecular Weight629.67 g/mol
Exact Mass629.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cc(C)ccc3F)C2=O)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C33H33F2N7O4/c1-19-5-7-26(35)29(10-19)41-9-3-4-27(33(41)46)39-32(45)30-11-21(34)15-42(30)31(44)17-40-16-25(20(2)43)24-12-22(6-8-28(24)40)38-23-13-36-18-37-14-23/h5-8,10,12-14,16,18,21,27,30,38H,3-4,9,11,15,17H2,1-2H3,(H,39,45)/t21-,27?,30+/m1/s1
InChIKeyNCZJJJKTTOBGNN-MNOFBEFESA-N
XLogP4.08
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide (CID 118322534) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cc(C)ccc3F)C2=O)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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NCZJJJKTTOBGNN-MNOFBEFESA-N. The full InChI is InChI=1S/C33H33F2N7O4/c1-19-5-7-26(35)29(10-19)41-9-3-4-27(33(41)46)39-32(45)30-11-21(34)15-42(30)31(44)17-40-16-25(20(2)43)24-12-22(6-8-28(24)40)38-23-13-36-18-37-14-23/h5-8,10,12-14,16,18,21,27,30,38H,3-4,9,11,15,17H2,1-2H3,(H,39,45)/t21-,27?,30+/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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 629.67 g/mol, XLogP of 4.08, 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-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).