(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C30H26FN9O3S2 — CID 118322521

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H26FN9O3S2/c1-16-27(39-5-6-44-30(39)34-16)23-14-45-29(36-23)37-28(43)25-7-18(31)11-40(25)26(42)13-38-12-22(17(2)41)21-8-19(3-4-24(21)38)35-20-9-32-15-33-10-20/h3-6,8-10,12,14-15,18,25,35H,7,11,13H2,1-2H3,(H,36,37,43)/t18-,25+/m1/s1
InChIKeyLYDIHGLPZDDVFY-CJAUYULYSA-N
MW643.73 g/mol
LogP5.10
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118322521) has the molecular formula C30H26FN9O3S2 and a molecular weight of 643.73 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID118322521
Molecular FormulaC30H26FN9O3S2
Molecular Weight643.73 g/mol
Exact Mass643.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H26FN9O3S2/c1-16-27(39-5-6-44-30(39)34-16)23-14-45-29(36-23)37-28(43)25-7-18(31)11-40(25)26(42)13-38-12-22(17(2)41)21-8-19(3-4-24(21)38)35-20-9-32-15-33-10-20/h3-6,8-10,12,14-15,18,25,35H,7,11,13H2,1-2H3,(H,36,37,43)/t18-,25+/m1/s1
InChIKeyLYDIHGLPZDDVFY-CJAUYULYSA-N
XLogP5.10
TPSA139.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[5-(6-Chloro-imidazo[2,1-b]thiazole-5-sulfonylamino)-1H-indol-3-yl]-N,N-diethyl-2-oxo-acetamide
CID 11283016
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1,3-thiazole-2-carbonyl]indole-1-carboxamide
CID 10840116
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 168279455
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1H-indole-2-carboxamide
CID 72188285
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-indole-2-carboxamide
CID 72188324
(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-[7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
CID 72188332
N,7-dimethyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide
CID 72188339
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-4-ylmethyl)-1H-indole-2-carboxamide
CID 89866720
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 89866727
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide
CID 89866728
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683820
2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683828

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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 118322521) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LYDIHGLPZDDVFY-CJAUYULYSA-N. The full InChI is InChI=1S/C30H26FN9O3S2/c1-16-27(39-5-6-44-30(39)34-16)23-14-45-29(36-23)37-28(43)25-7-18(31)11-40(25)26(42)13-38-12-22(17(2)41)21-8-19(3-4-24(21)38)35-20-9-32-15-33-10-20/h3-6,8-10,12,14-15,18,25,35H,7,11,13H2,1-2H3,(H,36,37,43)/t18-,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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 643.73 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).