3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C20H22FN5O3 — CID 90435352

IUPAC3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ccc(OCc3cc(C(=O)NC)cc(OC)c3F)cn2)cn1
InChIInChI=1S/C20H22FN5O3/c1-4-26-11-15(9-24-26)25-18-6-5-16(10-23-18)29-12-14-7-13(20(27)22-2)8-17(28-3)19(14)21/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyRXLGGYGYCFEUTD-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.13
Rot. Bonds8

About 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 90435352) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID90435352
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ccc(OCc3cc(C(=O)NC)cc(OC)c3F)cn2)cn1
InChIInChI=1S/C20H22FN5O3/c1-4-26-11-15(9-24-26)25-18-6-5-16(10-23-18)29-12-14-7-13(20(27)22-2)8-17(28-3)19(14)21/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyRXLGGYGYCFEUTD-UHFFFAOYSA-N
XLogP3.13
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 90435352) is 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCn1cc(Nc2ccc(OCc3cc(C(=O)NC)cc(OC)c3F)cn2)cn1.
What is the InChIKey of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is RXLGGYGYCFEUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-4-26-11-15(9-24-26)25-18-6-5-16(10-23-18)29-12-14-7-13(20(27)22-2)8-17(28-3)19(14)21/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 399.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1-ethylpyrazol-4-yl)amino]-3-pyridinyl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 90435352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).