1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

C29H24FN9O3S2 — CID 138525591

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCc1nc2sccn2c1-c1csc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccnnc4)ccc32)n1
InChIInChI=1S/C29H24FN9O3S2/c1-15-25(38-6-7-43-29(38)34-15)21-14-44-28(35-21)36-27(42)23-9-18(30)11-39(23)24(40)13-37-12-20(26(31)41)19-8-16(2-3-22(19)37)17-4-5-32-33-10-17/h2-8,10,12,14,18,23H,9,11,13H2,1H3,(H2,31,41)(H,35,36,42)/t18-,23+/m1/s1
InChIKeyGUNRLPBMIDXEPF-JPYJTQIMSA-N
MW629.70 g/mol
LogP3.92
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (PubChem CID 138525591) has the molecular formula C29H24FN9O3S2 and a molecular weight of 629.70 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
PubChem CID138525591
Molecular FormulaC29H24FN9O3S2
Molecular Weight629.70 g/mol
Exact Mass629.14
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCc1nc2sccn2c1-c1csc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccnnc4)ccc32)n1
InChIInChI=1S/C29H24FN9O3S2/c1-15-25(38-6-7-43-29(38)34-15)21-14-44-28(35-21)36-27(42)23-9-18(30)11-39(23)24(40)13-37-12-20(26(31)41)19-8-16(2-3-22(19)37)17-4-5-32-33-10-17/h2-8,10,12,14,18,23H,9,11,13H2,1H3,(H2,31,41)(H,35,36,42)/t18-,23+/m1/s1
InChIKeyGUNRLPBMIDXEPF-JPYJTQIMSA-N
XLogP3.92
TPSA153.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (CID 138525591) is 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is Cc1nc2sccn2c1-c1csc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccnnc4)ccc32)n1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The InChIKey is GUNRLPBMIDXEPF-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H24FN9O3S2/c1-15-25(38-6-7-43-29(38)34-15)21-14-44-28(35-21)36-27(42)23-9-18(30)11-39(23)24(40)13-37-12-20(26(31)41)19-8-16(2-3-22(19)37)17-4-5-32-33-10-17/h2-8,10,12,14,18,23H,9,11,13H2,1H3,(H2,31,41)(H,35,36,42)/t18-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide has a molecular weight of 629.70 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is sourced from PubChem (CID 138525591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).