[[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate

C24H31FN4O4 — CID 170126241

IUPAC[[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate
SMILESCC1(NC(=O)O[C@H]2C[C@@H](c3cc(NOC(=O)c4ccccc4)n(C(C)(C)C)n3)C[C@H]2F)CC1
InChIInChI=1S/C24H31FN4O4/c1-23(2,3)29-20(28-33-21(30)15-8-6-5-7-9-15)14-18(27-29)16-12-17(25)19(13-16)32-22(31)26-24(4)10-11-24/h5-9,14,16-17,19,28H,10-13H2,1-4H3,(H,26,31)/t16-,17+,19-/m0/s1
InChIKeyJVIWRMTXKUSSPA-SCTDSRPQSA-N
MW458.53 g/mol
LogP4.68
Rot. Bonds6

About [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate

[[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate (PubChem CID 170126241) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate.

Molecular Properties

Compound Name[[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate
PubChem CID170126241
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name[[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate
SMILESCC1(NC(=O)O[C@H]2C[C@@H](c3cc(NOC(=O)c4ccccc4)n(C(C)(C)C)n3)C[C@H]2F)CC1
InChIInChI=1S/C24H31FN4O4/c1-23(2,3)29-20(28-33-21(30)15-8-6-5-7-9-15)14-18(27-29)16-12-17(25)19(13-16)32-22(31)26-24(4)10-11-24/h5-9,14,16-17,19,28H,10-13H2,1-4H3,(H,26,31)/t16-,17+,19-/m0/s1
InChIKeyJVIWRMTXKUSSPA-SCTDSRPQSA-N
XLogP4.68
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate?
The IUPAC name of [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate (CID 170126241) is [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate.
What is the SMILES notation for [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate?
The canonical SMILES for [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate is CC1(NC(=O)O[C@H]2C[C@@H](c3cc(NOC(=O)c4ccccc4)n(C(C)(C)C)n3)C[C@H]2F)CC1.
What is the InChIKey of [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate?
The InChIKey is JVIWRMTXKUSSPA-SCTDSRPQSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-23(2,3)29-20(28-33-21(30)15-8-6-5-7-9-15)14-18(27-29)16-12-17(25)19(13-16)32-22(31)26-24(4)10-11-24/h5-9,14,16-17,19,28H,10-13H2,1-4H3,(H,26,31)/t16-,17+,19-/m0/s1.
What are the key properties of [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate?
[[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate has a molecular weight of 458.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-tert-butyl-3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]pyrazol-5-yl]amino] benzoate is sourced from PubChem (CID 170126241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).