N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide

C22H26FN7O2 — CID 163218235

IUPACN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(F)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIInChI=1S/C22H26FN7O2/c1-14(13-30-7-4-8-30)25-21(31)20-12-19(28-29(20)2)18-5-6-24-22(27-18)26-16-9-15(23)10-17(11-16)32-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,31)(H,24,26,27)/t14-/m0/s1
InChIKeyJNEKCJYGIHALIZ-AWEZNQCLSA-N
MW439.50 g/mol
LogP2.59
Rot. Bonds8

About N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide

N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 163218235) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID163218235
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(F)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIInChI=1S/C22H26FN7O2/c1-14(13-30-7-4-8-30)25-21(31)20-12-19(28-29(20)2)18-5-6-24-22(27-18)26-16-9-15(23)10-17(11-16)32-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,31)(H,24,26,27)/t14-/m0/s1
InChIKeyJNEKCJYGIHALIZ-AWEZNQCLSA-N
XLogP2.59
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (CID 163218235) is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is COc1cc(F)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is JNEKCJYGIHALIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-14(13-30-7-4-8-30)25-21(31)20-12-19(28-29(20)2)18-5-6-24-22(27-18)26-16-9-15(23)10-17(11-16)32-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,31)(H,24,26,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163218235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).