ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate

C18H24FN5O4 — CID 154933809

IUPACethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2COCC[C@@H]2NC)nc1Nc1cc(F)nc(OC)c1
InChIInChI=1S/C18H24FN5O4/c1-4-28-18(25)12-9-24(14-10-27-6-5-13(14)20-2)23-17(12)21-11-7-15(19)22-16(8-11)26-3/h7-9,13-14,20H,4-6,10H2,1-3H3,(H,21,22,23)/t13-,14-/m0/s1
InChIKeyKCGSDIPSAUVAHU-KBPBESRZSA-N
MW393.42 g/mol
LogP1.90
Rot. Bonds7

About ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate

ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate (PubChem CID 154933809) has the molecular formula C18H24FN5O4 and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate
PubChem CID154933809
Molecular FormulaC18H24FN5O4
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Nameethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2COCC[C@@H]2NC)nc1Nc1cc(F)nc(OC)c1
InChIInChI=1S/C18H24FN5O4/c1-4-28-18(25)12-9-24(14-10-27-6-5-13(14)20-2)23-17(12)21-11-7-15(19)22-16(8-11)26-3/h7-9,13-14,20H,4-6,10H2,1-3H3,(H,21,22,23)/t13-,14-/m0/s1
InChIKeyKCGSDIPSAUVAHU-KBPBESRZSA-N
XLogP1.90
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R)-4-ethenyloxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 167472814
3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid
CID 166948707
3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide
CID 129199392
ethyl 1-(4-cyanooxan-3-yl)-3-[(7-fluoro-2-methoxy-4H-azepin-4-yl)amino]pyrazole-4-carboxylate
CID 154933987
methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
CID 167120892
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
methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate
CID 164800589
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
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
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate (CID 154933809) is ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cn([C@H]2COCC[C@@H]2NC)nc1Nc1cc(F)nc(OC)c1.
What is the InChIKey of ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate?
The InChIKey is KCGSDIPSAUVAHU-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24FN5O4/c1-4-28-18(25)12-9-24(14-10-27-6-5-13(14)20-2)23-17(12)21-11-7-15(19)22-16(8-11)26-3/h7-9,13-14,20H,4-6,10H2,1-3H3,(H,21,22,23)/t13-,14-/m0/s1.
What are the key properties of ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate?
ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 154933809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).