[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

C24H21F4N7O — CID 89370781

IUPAC[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
SMILESO=C(c1cc(F)c(F)c(F)c1F)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H21F4N7O/c25-18-7-17(19(26)21(28)20(18)27)24(36)33-5-2-14(3-6-33)34-10-15(11-34)35-9-13(8-32-35)22-16-1-4-29-23(16)31-12-30-22/h1,4,7-9,12,14-15H,2-3,5-6,10-11H2,(H,29,30,31)
InChIKeyYRAOLVRCZIVKFL-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.54
Rot. Bonds4

About [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

[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 (PubChem CID 89370781) has the molecular formula C24H21F4N7O and a molecular weight of 499.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89370781
Molecular FormulaC24H21F4N7O
Molecular Weight499.47 g/mol
Exact Mass499.17
IUPAC Name[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
SMILESO=C(c1cc(F)c(F)c(F)c1F)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H21F4N7O/c25-18-7-17(19(26)21(28)20(18)27)24(36)33-5-2-14(3-6-33)34-10-15(11-34)35-9-13(8-32-35)22-16-1-4-29-23(16)31-12-30-22/h1,4,7-9,12,14-15H,2-3,5-6,10-11H2,(H,29,30,31)
InChIKeyYRAOLVRCZIVKFL-UHFFFAOYSA-N
XLogP3.54
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(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
[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-(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-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
[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-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380345
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
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
2-[1-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67390360
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cc(F)c(F)c(F)c1F)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of [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?
The InChIKey is YRAOLVRCZIVKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N7O/c25-18-7-17(19(26)21(28)20(18)27)24(36)33-5-2-14(3-6-33)34-10-15(11-34)35-9-13(8-32-35)22-16-1-4-29-23(16)31-12-30-22/h1,4,7-9,12,14-15H,2-3,5-6,10-11H2,(H,29,30,31).
What are the key properties of [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?
[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 has a molecular weight of 499.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89370781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).