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

C21H23F2N7O — CID 163218239

IUPACN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)nn1C
InChIInChI=1S/C21H23F2N7O/c1-13(12-30-6-3-7-30)25-20(31)19-11-18(28-29(19)2)17-4-5-24-21(27-17)26-16-9-14(22)8-15(23)10-16/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,31)(H,24,26,27)/t13-/m0/s1
InChIKeyUCXRMHAXOYCYFA-ZDUSSCGKSA-N
MW427.46 g/mol
LogP2.72
Rot. Bonds7

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

N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 163218239) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID163218239
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESC[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)nn1C
InChIInChI=1S/C21H23F2N7O/c1-13(12-30-6-3-7-30)25-20(31)19-11-18(28-29(19)2)17-4-5-24-21(27-17)26-16-9-14(22)8-15(23)10-16/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,31)(H,24,26,27)/t13-/m0/s1
InChIKeyUCXRMHAXOYCYFA-ZDUSSCGKSA-N
XLogP2.72
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (CID 163218239) is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)nn1C.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is UCXRMHAXOYCYFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F2N7O/c1-13(12-30-6-3-7-30)25-20(31)19-11-18(28-29(19)2)17-4-5-24-21(27-17)26-16-9-14(22)8-15(23)10-16/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,25,31)(H,24,26,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163218239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).