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

C27H27FN8OS — CID 53380247

IUPAC2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCSc1ccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1F
InChIInChI=1S/C27H27FN8OS/c1-38-23-3-2-18(12-22(23)28)26(37)34-10-5-20(6-11-34)35-15-27(16-35,7-8-29)36-14-19(13-33-36)24-21-4-9-30-25(21)32-17-31-24/h2-4,9,12-14,17,20H,5-7,10-11,15-16H2,1H3,(H,30,31,32)
InChIKeyOTDXPDMLAISOPA-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.91
Rot. Bonds6

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

2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 53380247) has the molecular formula C27H27FN8OS and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID53380247
Molecular FormulaC27H27FN8OS
Molecular Weight530.63 g/mol
Exact Mass530.20
IUPAC Name2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCSc1ccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1F
InChIInChI=1S/C27H27FN8OS/c1-38-23-3-2-18(12-22(23)28)26(37)34-10-5-20(6-11-34)35-15-27(16-35,7-8-29)36-14-19(13-33-36)24-21-4-9-30-25(21)32-17-31-24/h2-4,9,12-14,17,20H,5-7,10-11,15-16H2,1H3,(H,30,31,32)
InChIKeyOTDXPDMLAISOPA-UHFFFAOYSA-N
XLogP3.91
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 53380247) is 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CSc1ccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1F.
What is the InChIKey of 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is OTDXPDMLAISOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8OS/c1-38-23-3-2-18(12-22(23)28)26(37)34-10-5-20(6-11-34)35-15-27(16-35,7-8-29)36-14-19(13-33-36)24-21-4-9-30-25(21)32-17-31-24/h2-4,9,12-14,17,20H,5-7,10-11,15-16H2,1H3,(H,30,31,32).
What are the key properties of 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 530.63 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-fluoro-4-methylsulfanylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 53380247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).