[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate

C24H20F3N5O3S — CID 171401096

IUPAC[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N(C)[C@@H](COC(N)=O)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C24H20F3N5O3S/c1-3-21-30-20(12-36-21)31-23(34)32(2)19(11-35-22(28)33)18-7-4-13(10-29-18)15-6-5-14(25)8-16(15)17-9-24(17,26)27/h1,4-8,10,12,17,19H,9,11H2,2H3,(H2,28,33)(H,31,34)/t17?,19-/m0/s1
InChIKeyPVDYHJJLNILDKE-NNBQYGFHSA-N
MW515.52 g/mol
LogP4.75
Rot. Bonds7

About [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate

[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate (PubChem CID 171401096) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
PubChem CID171401096
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)N(C)[C@@H](COC(N)=O)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C24H20F3N5O3S/c1-3-21-30-20(12-36-21)31-23(34)32(2)19(11-35-22(28)33)18-7-4-13(10-29-18)15-6-5-14(25)8-16(15)17-9-24(17,26)27/h1,4-8,10,12,17,19H,9,11H2,2H3,(H2,28,33)(H,31,34)/t17?,19-/m0/s1
InChIKeyPVDYHJJLNILDKE-NNBQYGFHSA-N
XLogP4.75
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?
The IUPAC name of [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate (CID 171401096) is [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?
The canonical SMILES for [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate is C#Cc1nc(NC(=O)N(C)[C@@H](COC(N)=O)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1.
What is the InChIKey of [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?
The InChIKey is PVDYHJJLNILDKE-NNBQYGFHSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-3-21-30-20(12-36-21)31-23(34)32(2)19(11-35-22(28)33)18-7-4-13(10-29-18)15-6-5-14(25)8-16(15)17-9-24(17,26)27/h1,4-8,10,12,17,19H,9,11H2,2H3,(H2,28,33)(H,31,34)/t17?,19-/m0/s1.
What are the key properties of [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate?
[(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate has a molecular weight of 515.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate is sourced from PubChem (CID 171401096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).