(3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C24H23BrFN7O — CID 71205847

IUPAC(3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H23BrFN7O/c25-17-7-15(8-18(26)9-17)24(34)31-5-2-19(3-6-31)32-12-20(13-32)33-11-16(10-30-33)22-21-1-4-27-23(21)29-14-28-22/h1,4,7-11,14,19-20H,2-3,5-6,12-13H2,(H,27,28,29)
InChIKeyHDEFTNFKCHXWKI-UHFFFAOYSA-N
MW524.40 g/mol
LogP3.88
Rot. Bonds4

About (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

(3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205847) has the molecular formula C24H23BrFN7O and a molecular weight of 524.40 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID71205847
Molecular FormulaC24H23BrFN7O
Molecular Weight524.40 g/mol
Exact Mass523.11
IUPAC Name(3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H23BrFN7O/c25-17-7-15(8-18(26)9-17)24(34)31-5-2-19(3-6-31)32-12-20(13-32)33-11-16(10-30-33)22-21-1-4-27-23(21)29-14-28-22/h1,4,7-11,14,19-20H,2-3,5-6,12-13H2,(H,27,28,29)
InChIKeyHDEFTNFKCHXWKI-UHFFFAOYSA-N
XLogP3.88
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205966
[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 89370781
[4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205881
2-[1-[1-(3-fluoro-5-methoxybenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380150
[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 67419482
2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155531535
(2-fluoro-4-hydroxyphenyl)-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 174221162
2-[1-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53379963
2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391742
4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 71205900
2-[1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380249
[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone
CID 67979116

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205847) is (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1cc(F)cc(Br)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is HDEFTNFKCHXWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN7O/c25-17-7-15(8-18(26)9-17)24(34)31-5-2-19(3-6-31)32-12-20(13-32)33-11-16(10-30-33)22-21-1-4-27-23(21)29-14-28-22/h1,4,7-11,14,19-20H,2-3,5-6,12-13H2,(H,27,28,29).
What are the key properties of (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
(3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 524.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).