(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide

C29H35FN6O3 — CID 126643530

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCC(C)(C)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H35FN6O3/c1-17(37)27-23-10-19(20-13-31-18(2)32-14-20)7-8-24(23)36(34-27)16-26(38)35-15-21(30)11-25(35)28(39)33-22-6-5-9-29(3,4)12-22/h7-8,10,13-14,21-22,25H,5-6,9,11-12,15-16H2,1-4H3,(H,33,39)/t21-,22?,25+/m1/s1
InChIKeyIGSCSZDWHSKWTB-IYRGYZHQSA-N
MW534.64 g/mol
LogP4.03
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643530) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643530
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCC(C)(C)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H35FN6O3/c1-17(37)27-23-10-19(20-13-31-18(2)32-14-20)7-8-24(23)36(34-27)16-26(38)35-15-21(30)11-25(35)28(39)33-22-6-5-9-29(3,4)12-22/h7-8,10,13-14,21-22,25H,5-6,9,11-12,15-16H2,1-4H3,(H,33,39)/t21-,22?,25+/m1/s1
InChIKeyIGSCSZDWHSKWTB-IYRGYZHQSA-N
XLogP4.03
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643530) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCC(C)(C)C2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IGSCSZDWHSKWTB-IYRGYZHQSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-17(37)27-23-10-19(20-13-31-18(2)32-14-20)7-8-24(23)36(34-27)16-26(38)35-15-21(30)11-25(35)28(39)33-22-6-5-9-29(3,4)12-22/h7-8,10,13-14,21-22,25H,5-6,9,11-12,15-16H2,1-4H3,(H,33,39)/t21-,22?,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3,3-dimethylcyclohexyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).