2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide

C18H18ClFN6O2 — CID 46215792

IUPAC2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1cc(Nc2cc(CO)nn2C)ncc1Cl
InChIInChI=1S/C18H18ClFN6O2/c1-21-18(28)11-4-3-5-13(20)17(11)23-14-7-15(22-8-12(14)19)24-16-6-10(9-27)25-26(16)2/h3-8,27H,9H2,1-2H3,(H,21,28)(H2,22,23,24)
InChIKeyXSEPUDGLDHDAHY-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.95
Rot. Bonds6

About 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 46215792) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
PubChem CID46215792
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Name2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1cc(Nc2cc(CO)nn2C)ncc1Cl
InChIInChI=1S/C18H18ClFN6O2/c1-21-18(28)11-4-3-5-13(20)17(11)23-14-7-15(22-8-12(14)19)24-16-6-10(9-27)25-26(16)2/h3-8,27H,9H2,1-2H3,(H,21,28)(H2,22,23,24)
InChIKeyXSEPUDGLDHDAHY-UHFFFAOYSA-N
XLogP2.95
TPSA104.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide (CID 46215792) is 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1cc(Nc2cc(CO)nn2C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is XSEPUDGLDHDAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c1-21-18(28)11-4-3-5-13(20)17(11)23-14-7-15(22-8-12(14)19)24-16-6-10(9-27)25-26(16)2/h3-8,27H,9H2,1-2H3,(H,21,28)(H2,22,23,24).
What are the key properties of 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide?
2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 404.83 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 46215792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).