[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C27H25FN8OS — CID 71205798

IUPAC[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(-c2nccs2)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C27H25FN8OS/c28-23-2-1-17(11-22(23)26-30-7-10-38-26)27(37)34-8-4-19(5-9-34)35-14-20(15-35)36-13-18(12-33-36)24-21-3-6-29-25(21)32-16-31-24/h1-3,6-7,10-13,16,19-20H,4-5,8-9,14-15H2,(H,29,31,32)
InChIKeyKABDMKHYMILRSW-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.25
Rot. Bonds5

About [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205798) has the molecular formula C27H25FN8OS and a molecular weight of 528.62 g/mol. Its IUPAC name is [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[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[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID71205798
Molecular FormulaC27H25FN8OS
Molecular Weight528.62 g/mol
Exact Mass528.19
IUPAC Name[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(-c2nccs2)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C27H25FN8OS/c28-23-2-1-17(11-22(23)26-30-7-10-38-26)27(37)34-8-4-19(5-9-34)35-14-20(15-35)36-13-18(12-33-36)24-21-3-6-29-25(21)32-16-31-24/h1-3,6-7,10-13,16,19-20H,4-5,8-9,14-15H2,(H,29,31,32)
InChIKeyKABDMKHYMILRSW-UHFFFAOYSA-N
XLogP4.25
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[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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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[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 [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205798) is [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[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 [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[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 [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(-c2nccs2)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is KABDMKHYMILRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8OS/c28-23-2-1-17(11-22(23)26-30-7-10-38-26)27(37)34-8-4-19(5-9-34)35-14-20(15-35)36-13-18(12-33-36)24-21-3-6-29-25(21)32-16-31-24/h1-3,6-7,10-13,16,19-20H,4-5,8-9,14-15H2,(H,29,31,32).
What are the key properties of [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[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 528.62 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[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 71205798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).