[(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate

C27H31N7O5 — CID 164792003

IUPAC[(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCOc1cc2nn(C3CCC(CNC(=O)[C@H](C)OC(C)=O)CC3)cc2cc1C(=O)Nc1cnn2cnccc12
InChIInChI=1S/C27H31N7O5/c1-16(39-17(2)35)26(36)29-12-18-4-6-20(7-5-18)33-14-19-10-21(25(38-3)11-22(19)32-33)27(37)31-23-13-30-34-15-28-9-8-24(23)34/h8-11,13-16,18,20H,4-7,12H2,1-3H3,(H,29,36)(H,31,37)/t16-,18?,20?/m0/s1
InChIKeyHYQAJXGPRJXJFC-VQSBYGRUSA-N
MW533.59 g/mol
LogP3.14
Rot. Bonds8

About [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 164792003) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate
PubChem CID164792003
Molecular FormulaC27H31N7O5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Name[(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCOc1cc2nn(C3CCC(CNC(=O)[C@H](C)OC(C)=O)CC3)cc2cc1C(=O)Nc1cnn2cnccc12
InChIInChI=1S/C27H31N7O5/c1-16(39-17(2)35)26(36)29-12-18-4-6-20(7-5-18)33-14-19-10-21(25(38-3)11-22(19)32-33)27(37)31-23-13-30-34-15-28-9-8-24(23)34/h8-11,13-16,18,20H,4-7,12H2,1-3H3,(H,29,36)(H,31,37)/t16-,18?,20?/m0/s1
InChIKeyHYQAJXGPRJXJFC-VQSBYGRUSA-N
XLogP3.14
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

[(2R)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate
CID 163396260
tert-butyl N-[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]-N-methylcarbamate
CID 164791971
[(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate
CID 175741824
2-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167156352
2-(4-hydroxycyclohexyl)-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396353
N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-2-[4-(triazol-1-yl)cyclohexyl]indazole-5-carboxamide
CID 164791993
2-[4-[[(2S)-2-hydroxypropanoyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396505
N-[1-(fluoromethyl)-2-oxo-3-pyridinyl]-2-[4-[[(2R)-2-hydroxypropanoyl]-methylamino]cyclohexyl]-6-methoxyindazole-5-carboxamide
CID 169132465
[4-[6-methoxy-5-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]indazol-2-yl]cyclohexyl]methyl N-methylcarbamate
CID 169132492
4-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167375489
N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]pyrimidine-4-carboxamide
CID 155448826
N-[2-(4-ethylcyclohexyl)-6-methoxyindazol-5-yl]pyridine-2-carboxamide
CID 155448816

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate (CID 164792003) is [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate is COc1cc2nn(C3CCC(CNC(=O)[C@H](C)OC(C)=O)CC3)cc2cc1C(=O)Nc1cnn2cnccc12.
What is the InChIKey of [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is HYQAJXGPRJXJFC-VQSBYGRUSA-N. The full InChI is InChI=1S/C27H31N7O5/c1-16(39-17(2)35)26(36)29-12-18-4-6-20(7-5-18)33-14-19-10-21(25(38-3)11-22(19)32-33)27(37)31-23-13-30-34-15-28-9-8-24(23)34/h8-11,13-16,18,20H,4-7,12H2,1-3H3,(H,29,36)(H,31,37)/t16-,18?,20?/m0/s1.
What are the key properties of [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 533.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-c]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 164792003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).