1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile

C22H16F3N7O2 — CID 174205945

IUPAC1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1ncc(F)c(OC2CN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C2)n1
InChIInChI=1S/C22H16F3N7O2/c23-14-6-13(7-15(24)8-14)19-3-4-28-32(19)22(33)30-11-17(12-30)34-20-18(25)10-27-21(29-20)31-5-1-2-16(31)9-26/h1-2,4-8,10,17,19H,3,11-12H2
InChIKeyKLDZZDZJQHABBM-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.17
Rot. Bonds4

About 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile

1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile (PubChem CID 174205945) has the molecular formula C22H16F3N7O2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile
PubChem CID174205945
Molecular FormulaC22H16F3N7O2
Molecular Weight467.41 g/mol
Exact Mass467.13
IUPAC Name1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1ncc(F)c(OC2CN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C2)n1
InChIInChI=1S/C22H16F3N7O2/c23-14-6-13(7-15(24)8-14)19-3-4-28-32(19)22(33)30-11-17(12-30)34-20-18(25)10-27-21(29-20)31-5-1-2-16(31)9-26/h1-2,4-8,10,17,19H,3,11-12H2
InChIKeyKLDZZDZJQHABBM-UHFFFAOYSA-N
XLogP3.17
TPSA99.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857708
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166747393
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857616
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(1,3-dimethylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857634
5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]-1-methylpyrazole-4-carboxamide
CID 170540604
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
CID 162385799
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 170540603
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857448
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857869

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile (CID 174205945) is 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile is N#Cc1cccn1-c1ncc(F)c(OC2CN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C2)n1.
What is the InChIKey of 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile?
The InChIKey is KLDZZDZJQHABBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O2/c23-14-6-13(7-15(24)8-14)19-3-4-28-32(19)22(33)30-11-17(12-30)34-20-18(25)10-27-21(29-20)31-5-1-2-16(31)9-26/h1-2,4-8,10,17,19H,3,11-12H2.
What are the key properties of 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile?
1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile has a molecular weight of 467.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 174205945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).