[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate

C17H16F2N6O2 — CID 166129717

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C17H16F2N6O2/c1-9(12-5-10(18)6-22-15(12)19)27-17(26)24-16-13(8-23-25(16)2)14-4-3-11(20)7-21-14/h3-9H,20H2,1-2H3,(H,24,26)/t9-/m1/s1
InChIKeyRLNMSTXBJNFMDS-SECBINFHSA-N
MW374.35 g/mol
LogP3.05
Rot. Bonds4

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 166129717) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
PubChem CID166129717
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C17H16F2N6O2/c1-9(12-5-10(18)6-22-15(12)19)27-17(26)24-16-13(8-23-25(16)2)14-4-3-11(20)7-21-14/h3-9H,20H2,1-2H3,(H,24,26)/t9-/m1/s1
InChIKeyRLNMSTXBJNFMDS-SECBINFHSA-N
XLogP3.05
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.05
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-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate (CID 166129717) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
The InChIKey is RLNMSTXBJNFMDS-SECBINFHSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c1-9(12-5-10(18)6-22-15(12)19)27-17(26)24-16-13(8-23-25(16)2)14-4-3-11(20)7-21-14/h3-9H,20H2,1-2H3,(H,24,26)/t9-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 374.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-(5-amino-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166129717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).