tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate

C23H32N8O3 — CID 140844625

IUPACtert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate
SMILESCCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nn23)cn1
InChIInChI=1S/C23H32N8O3/c1-5-30-14-15(12-25-30)26-20(32)19-11-10-16-13-24-21(29-31(16)19)27-17-8-6-7-9-18(17)28-22(33)34-23(2,3)4/h10-14,17-18H,5-9H2,1-4H3,(H,26,32)(H,27,29)(H,28,33)/t17-,18+/m1/s1
InChIKeyXYPGENNLYKDIGD-MSOLQXFVSA-N
MW468.56 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 140844625) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate
PubChem CID140844625
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Nametert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate
SMILESCCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nn23)cn1
InChIInChI=1S/C23H32N8O3/c1-5-30-14-15(12-25-30)26-20(32)19-11-10-16-13-24-21(29-31(16)19)27-17-8-6-7-9-18(17)28-22(33)34-23(2,3)4/h10-14,17-18H,5-9H2,1-4H3,(H,26,32)(H,27,29)(H,28,33)/t17-,18+/m1/s1
InChIKeyXYPGENNLYKDIGD-MSOLQXFVSA-N
XLogP3.45
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate (CID 140844625) is tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate is CCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nn23)cn1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is XYPGENNLYKDIGD-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-5-30-14-15(12-25-30)26-20(32)19-11-10-16-13-24-21(29-31(16)19)27-17-8-6-7-9-18(17)28-22(33)34-23(2,3)4/h10-14,17-18H,5-9H2,1-4H3,(H,26,32)(H,27,29)(H,28,33)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 468.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[7-[(1-ethylpyrazol-4-yl)carbamoyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140844625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).