[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate

C24H19FN6O3S — CID 171401082

IUPAC[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
SMILES[C-]#[N+]C1(c2cc(F)ccc2-c2ccc([C@H](COC(N)=O)NC(=O)Nc3csc(C#C)n3)nc2)CC1
InChIInChI=1S/C24H19FN6O3S/c1-3-21-30-20(13-35-21)31-23(33)29-19(12-34-22(26)32)18-7-4-14(11-28-18)16-6-5-15(25)10-17(16)24(27-2)8-9-24/h1,4-7,10-11,13,19H,8-9,12H2,(H2,26,32)(H2,29,31,33)/t19-/m0/s1
InChIKeyKOKVFKBWBQAXSD-IBGZPJMESA-N
MW490.52 g/mol
LogP4.19
Rot. Bonds7

About [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate

[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate (PubChem CID 171401082) has the molecular formula C24H19FN6O3S and a molecular weight of 490.52 g/mol. Its IUPAC name is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
PubChem CID171401082
Molecular FormulaC24H19FN6O3S
Molecular Weight490.52 g/mol
Exact Mass490.12
IUPAC Name[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
SMILES[C-]#[N+]C1(c2cc(F)ccc2-c2ccc([C@H](COC(N)=O)NC(=O)Nc3csc(C#C)n3)nc2)CC1
InChIInChI=1S/C24H19FN6O3S/c1-3-21-30-20(13-35-21)31-23(33)29-19(12-34-22(26)32)18-7-4-14(11-28-18)16-6-5-15(25)10-17(16)24(27-2)8-9-24/h1,4-7,10-11,13,19H,8-9,12H2,(H2,26,32)(H2,29,31,33)/t19-/m0/s1
InChIKeyKOKVFKBWBQAXSD-IBGZPJMESA-N
XLogP4.19
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
The IUPAC name of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate (CID 171401082) is [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
The canonical SMILES for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate is [C-]#[N+]C1(c2cc(F)ccc2-c2ccc([C@H](COC(N)=O)NC(=O)Nc3csc(C#C)n3)nc2)CC1.
What is the InChIKey of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
The InChIKey is KOKVFKBWBQAXSD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19FN6O3S/c1-3-21-30-20(13-35-21)31-23(33)29-19(12-34-22(26)32)18-7-4-14(11-28-18)16-6-5-15(25)10-17(16)24(27-2)8-9-24/h1,4-7,10-11,13,19H,8-9,12H2,(H2,26,32)(H2,29,31,33)/t19-/m0/s1.
What are the key properties of [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate?
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate has a molecular weight of 490.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate is sourced from PubChem (CID 171401082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).