(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide

C29H26FN7O3S — CID 118322541

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H26FN7O3S/c1-17(38)22-14-36(24-7-6-19(9-21(22)24)34-20-10-31-16-32-11-20)15-28(39)37-13-18(30)8-25(37)29(40)33-12-27-35-23-4-2-3-5-26(23)41-27/h2-7,9-11,14,16,18,25,34H,8,12-13,15H2,1H3,(H,33,40)/t18-,25+/m1/s1
InChIKeySOYGBVIMKRVTTR-CJAUYULYSA-N
MW571.64 g/mol
LogP4.24
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322541) has the molecular formula C29H26FN7O3S and a molecular weight of 571.64 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322541
Molecular FormulaC29H26FN7O3S
Molecular Weight571.64 g/mol
Exact Mass571.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C29H26FN7O3S/c1-17(38)22-14-36(24-7-6-19(9-21(22)24)34-20-10-31-16-32-11-20)15-28(39)37-13-18(30)8-25(37)29(40)33-12-27-35-23-4-2-3-5-26(23)41-27/h2-7,9-11,14,16,18,25,34H,8,12-13,15H2,1H3,(H,33,40)/t18-,25+/m1/s1
InChIKeySOYGBVIMKRVTTR-CJAUYULYSA-N
XLogP4.24
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-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]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide (CID 118322541) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-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-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SOYGBVIMKRVTTR-CJAUYULYSA-N. The full InChI is InChI=1S/C29H26FN7O3S/c1-17(38)22-14-36(24-7-6-19(9-21(22)24)34-20-10-31-16-32-11-20)15-28(39)37-13-18(30)8-25(37)29(40)33-12-27-35-23-4-2-3-5-26(23)41-27/h2-7,9-11,14,16,18,25,34H,8,12-13,15H2,1H3,(H,33,40)/t18-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 571.64 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 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]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).