[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate

C18H15F5N6O3 — CID 166129706

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C18H15F5N6O3/c1-8(11-3-10(19)6-24-14(11)20)32-17(31)28-16-12(7-27-29(16)2)15-25-4-9(5-26-15)13(30)18(21,22)23/h3-8,13,30H,1-2H3,(H,28,31)/t8-,13?/m1/s1
InChIKeyOMNDXGUGNFPVAS-UOGPZTOASA-N
MW458.35 g/mol
LogP3.46
Rot. Bonds5

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate (PubChem CID 166129706) has the molecular formula C18H15F5N6O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate
PubChem CID166129706
Molecular FormulaC18H15F5N6O3
Molecular Weight458.35 g/mol
Exact Mass458.11
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C18H15F5N6O3/c1-8(11-3-10(19)6-24-14(11)20)32-17(31)28-16-12(7-27-29(16)2)15-25-4-9(5-26-15)13(30)18(21,22)23/h3-8,13,30H,1-2H3,(H,28,31)/t8-,13?/m1/s1
InChIKeyOMNDXGUGNFPVAS-UOGPZTOASA-N
XLogP3.46
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate (CID 166129706) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate?
The InChIKey is OMNDXGUGNFPVAS-UOGPZTOASA-N. The full InChI is InChI=1S/C18H15F5N6O3/c1-8(11-3-10(19)6-24-14(11)20)32-17(31)28-16-12(7-27-29(16)2)15-25-4-9(5-26-15)13(30)18(21,22)23/h3-8,13,30H,1-2H3,(H,28,31)/t8-,13?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate has a molecular weight of 458.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 166129706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).