3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid

C17H20FN5O4 — CID 166948707

IUPAC3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid
SMILESC/N=C/[C@H]1CCOC[C@@H]1n1cc(C(=O)O)c(Nc2cc(F)nc(OC)c2)n1
InChIInChI=1S/C17H20FN5O4/c1-19-7-10-3-4-27-9-13(10)23-8-12(17(24)25)16(22-23)20-11-5-14(18)21-15(6-11)26-2/h5-8,10,13H,3-4,9H2,1-2H3,(H,24,25)(H,20,21,22)/b19-7+/t10-,13+/m1/s1
InChIKeyXRSRWDLDQXBWQE-PFTZBYMESA-N
MW377.38 g/mol
LogP2.15
Rot. Bonds6

About 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid

3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid (PubChem CID 166948707) has the molecular formula C17H20FN5O4 and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid
PubChem CID166948707
Molecular FormulaC17H20FN5O4
Molecular Weight377.38 g/mol
Exact Mass377.15
IUPAC Name3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid
SMILESC/N=C/[C@H]1CCOC[C@@H]1n1cc(C(=O)O)c(Nc2cc(F)nc(OC)c2)n1
InChIInChI=1S/C17H20FN5O4/c1-19-7-10-3-4-27-9-13(10)23-8-12(17(24)25)16(22-23)20-11-5-14(18)21-15(6-11)26-2/h5-8,10,13H,3-4,9H2,1-2H3,(H,24,25)(H,20,21,22)/b19-7+/t10-,13+/m1/s1
InChIKeyXRSRWDLDQXBWQE-PFTZBYMESA-N
XLogP2.15
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[(3R,4R)-4-ethenyloxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 167472814
ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate
CID 154933809
3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
CID 174013158
3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
CID 174013078
1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide
CID 174013751
1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 129199494
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
CID 167120892

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid (CID 166948707) is 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid is C/N=C/[C@H]1CCOC[C@@H]1n1cc(C(=O)O)c(Nc2cc(F)nc(OC)c2)n1.
What is the InChIKey of 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is XRSRWDLDQXBWQE-PFTZBYMESA-N. The full InChI is InChI=1S/C17H20FN5O4/c1-19-7-10-3-4-27-9-13(10)23-8-12(17(24)25)16(22-23)20-11-5-14(18)21-15(6-11)26-2/h5-8,10,13H,3-4,9H2,1-2H3,(H,24,25)(H,20,21,22)/b19-7+/t10-,13+/m1/s1.
What are the key properties of 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid?
3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 166948707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).