2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

C28H25F4N7O2 — CID 67391984

IUPAC2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cc(OC(F)(F)F)ccc3F)CC2)C1
InChIInChI=1S/C28H25F4N7O2/c29-23-2-1-20(41-28(30,31)32)13-22(23)26(40)37-10-5-19(6-11-37)38-15-27(16-38,7-8-33)39-12-4-18(14-39)24-21-3-9-34-25(21)36-17-35-24/h1-4,9,12-14,17,19H,5-7,10-11,15-16H2,(H,34,35,36)
InChIKeyIKCMYXRBLUAWAV-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.69
Rot. Bonds6

About 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391984) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391984
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cc(OC(F)(F)F)ccc3F)CC2)C1
InChIInChI=1S/C28H25F4N7O2/c29-23-2-1-20(41-28(30,31)32)13-22(23)26(40)37-10-5-19(6-11-37)38-15-27(16-38,7-8-33)39-12-4-18(14-39)24-21-3-9-34-25(21)36-17-35-24/h1-4,9,12-14,17,19H,5-7,10-11,15-16H2,(H,34,35,36)
InChIKeyIKCMYXRBLUAWAV-UHFFFAOYSA-N
XLogP4.69
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 67391984) is 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cc(OC(F)(F)F)ccc3F)CC2)C1.
What is the InChIKey of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is IKCMYXRBLUAWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c29-23-2-1-20(41-28(30,31)32)13-22(23)26(40)37-10-5-19(6-11-37)38-15-27(16-38,7-8-33)39-12-4-18(14-39)24-21-3-9-34-25(21)36-17-35-24/h1-4,9,12-14,17,19H,5-7,10-11,15-16H2,(H,34,35,36).
What are the key properties of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 567.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).