(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide

C31H30FN7O4 — CID 118322637

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCN1Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(C)=O)c4cc(Nc5cncnc5)ccc43)cc2C1=O
InChIInChI=1S/C31H30FN7O4/c1-3-37-13-19-4-5-22(9-24(19)31(37)43)36-30(42)28-8-20(32)14-39(28)29(41)16-38-15-26(18(2)40)25-10-21(6-7-27(25)38)35-23-11-33-17-34-12-23/h4-7,9-12,15,17,20,28,35H,3,8,13-14,16H2,1-2H3,(H,36,42)/t20-,28+/m1/s1
InChIKeyATPSKHFIIPPEIS-NGOKVRLYSA-N
MW583.62 g/mol
LogP3.93
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322637) has the molecular formula C31H30FN7O4 and a molecular weight of 583.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322637
Molecular FormulaC31H30FN7O4
Molecular Weight583.62 g/mol
Exact Mass583.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCN1Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(C)=O)c4cc(Nc5cncnc5)ccc43)cc2C1=O
InChIInChI=1S/C31H30FN7O4/c1-3-37-13-19-4-5-22(9-24(19)31(37)43)36-30(42)28-8-20(32)14-39(28)29(41)16-38-15-26(18(2)40)25-10-21(6-7-27(25)38)35-23-11-33-17-34-12-23/h4-7,9-12,15,17,20,28,35H,3,8,13-14,16H2,1-2H3,(H,36,42)/t20-,28+/m1/s1
InChIKeyATPSKHFIIPPEIS-NGOKVRLYSA-N
XLogP3.93
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide (CID 118322637) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide is CCN1Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(C)=O)c4cc(Nc5cncnc5)ccc43)cc2C1=O.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ATPSKHFIIPPEIS-NGOKVRLYSA-N. The full InChI is InChI=1S/C31H30FN7O4/c1-3-37-13-19-4-5-22(9-24(19)31(37)43)36-30(42)28-8-20(32)14-39(28)29(41)16-38-15-26(18(2)40)25-10-21(6-7-27(25)38)35-23-11-33-17-34-12-23/h4-7,9-12,15,17,20,28,35H,3,8,13-14,16H2,1-2H3,(H,36,42)/t20-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 3.93, 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]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).