[(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate

C30H41FN8O5 — CID 167230578

IUPAC[(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc(F)c(Nc2cc([C@H]3CC[C@@H](OC(=O)n4ccnc4)C3)nn2C(C)(C)C)n1
InChIInChI=1S/C30H41FN8O5/c1-29(2,3)39-24(17-23(37-39)19-8-9-20(16-19)43-28(42)38-15-14-32-18-38)36-25-21(31)10-11-22(35-25)26(40)33-12-7-13-34-27(41)44-30(4,5)6/h10-11,14-15,17-20H,7-9,12-13,16H2,1-6H3,(H,33,40)(H,34,41)(H,35,36)/t19-,20+/m0/s1
InChIKeyZUIFMRPRHVUUGF-VQTJNVASSA-N
MW612.71 g/mol
LogP5.08
Rot. Bonds9

About [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate

[(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate (PubChem CID 167230578) has the molecular formula C30H41FN8O5 and a molecular weight of 612.71 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
PubChem CID167230578
Molecular FormulaC30H41FN8O5
Molecular Weight612.71 g/mol
Exact Mass612.32
IUPAC Name[(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc(F)c(Nc2cc([C@H]3CC[C@@H](OC(=O)n4ccnc4)C3)nn2C(C)(C)C)n1
InChIInChI=1S/C30H41FN8O5/c1-29(2,3)39-24(17-23(37-39)19-8-9-20(16-19)43-28(42)38-15-14-32-18-38)36-25-21(31)10-11-22(35-25)26(40)33-12-7-13-34-27(41)44-30(4,5)6/h10-11,14-15,17-20H,7-9,12-13,16H2,1-6H3,(H,33,40)(H,34,41)(H,35,36)/t19-,20+/m0/s1
InChIKeyZUIFMRPRHVUUGF-VQTJNVASSA-N
XLogP5.08
TPSA154.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate (CID 167230578) is [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate is CC(C)(C)OC(=O)NCCCNC(=O)c1ccc(F)c(Nc2cc([C@H]3CC[C@@H](OC(=O)n4ccnc4)C3)nn2C(C)(C)C)n1.
What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
The InChIKey is ZUIFMRPRHVUUGF-VQTJNVASSA-N. The full InChI is InChI=1S/C30H41FN8O5/c1-29(2,3)39-24(17-23(37-39)19-8-9-20(16-19)43-28(42)38-15-14-32-18-38)36-25-21(31)10-11-22(35-25)26(40)33-12-7-13-34-27(41)44-30(4,5)6/h10-11,14-15,17-20H,7-9,12-13,16H2,1-6H3,(H,33,40)(H,34,41)(H,35,36)/t19-,20+/m0/s1.
What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?
[(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate has a molecular weight of 612.71 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[1-tert-butyl-5-[[3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate is sourced from PubChem (CID 167230578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).