[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate

C17H15ClFN5O3 — CID 166129580

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(O)cc2F)cnn1C)c1cccnc1Cl
InChIInChI=1S/C17H15ClFN5O3/c1-9(11-4-3-5-20-15(11)18)27-17(26)23-16-12(8-22-24(16)2)14-13(19)6-10(25)7-21-14/h3-9,25H,1-2H3,(H,23,26)/t9-/m1/s1
InChIKeyJCZZOUUVUGMWDT-SECBINFHSA-N
MW391.79 g/mol
LogP3.68
Rot. Bonds4

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 166129580) has the molecular formula C17H15ClFN5O3 and a molecular weight of 391.79 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
PubChem CID166129580
Molecular FormulaC17H15ClFN5O3
Molecular Weight391.79 g/mol
Exact Mass391.08
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(O)cc2F)cnn1C)c1cccnc1Cl
InChIInChI=1S/C17H15ClFN5O3/c1-9(11-4-3-5-20-15(11)18)27-17(26)23-16-12(8-22-24(16)2)14-13(19)6-10(25)7-21-14/h3-9,25H,1-2H3,(H,23,26)/t9-/m1/s1
InChIKeyJCZZOUUVUGMWDT-SECBINFHSA-N
XLogP3.68
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate (CID 166129580) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(O)cc2F)cnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
The InChIKey is JCZZOUUVUGMWDT-SECBINFHSA-N. The full InChI is InChI=1S/C17H15ClFN5O3/c1-9(11-4-3-5-20-15(11)18)27-17(26)23-16-12(8-22-24(16)2)14-13(19)6-10(25)7-21-14/h3-9,25H,1-2H3,(H,23,26)/t9-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 391.79 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166129580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).