1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide

C16H17FN6O3 — CID 135138184

IUPAC1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIInChI=1S/C16H17FN6O3/c1-25-14-5-10(4-13(17)21-14)20-16-11(15(19)24)7-23(22-16)12-8-26-3-2-9(12)6-18/h4-5,7,9,12H,2-3,8H2,1H3,(H2,19,24)(H,20,21,22)/t9-,12+/m1/s1
InChIKeyPRQMBGDYXWVEHE-SKDRFNHKSA-N
MW360.35 g/mol
LogP1.37
Rot. Bonds5

About 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 135138184) has the molecular formula C16H17FN6O3 and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID135138184
Molecular FormulaC16H17FN6O3
Molecular Weight360.35 g/mol
Exact Mass360.13
IUPAC Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIInChI=1S/C16H17FN6O3/c1-25-14-5-10(4-13(17)21-14)20-16-11(15(19)24)7-23(22-16)12-8-26-3-2-9(12)6-18/h4-5,7,9,12H,2-3,8H2,1H3,(H2,19,24)(H,20,21,22)/t9-,12+/m1/s1
InChIKeyPRQMBGDYXWVEHE-SKDRFNHKSA-N
XLogP1.37
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.37
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 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 135138184) is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide is COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1.
What is the InChIKey of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is PRQMBGDYXWVEHE-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H17FN6O3/c1-25-14-5-10(4-13(17)21-14)20-16-11(15(19)24)7-23(22-16)12-8-26-3-2-9(12)6-18/h4-5,7,9,12H,2-3,8H2,1H3,(H2,19,24)(H,20,21,22)/t9-,12+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 360.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 135138184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).