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

C50H43F8N17O2 — CID 87396531

IUPAC2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CC(C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1)C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C50H43F8N17O2/c51-37-32(1-9-60-41(37)49(53,54)55)45(76)70-13-5-30(6-14-70)72-22-47(23-72,74-20-28(18-68-74)39-34-3-11-62-43(34)66-26-64-39)36(17-59)48(75-21-29(19-69-75)40-35-4-12-63-44(35)67-27-65-40)24-73(25-48)31-7-15-71(16-8-31)46(77)33-2-10-61-42(38(33)52)50(56,57)58/h1-4,9-12,18-21,26-27,30-31,36H,5-8,13-16,22-25H2,(H,62,64,66)(H,63,65,67)
InChIKeyBQBIJGDDEQMODX-UHFFFAOYSA-N
MW1065.99 g/mol
LogP6.53
Rot. Bonds10

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

2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 87396531) has the molecular formula C50H43F8N17O2 and a molecular weight of 1065.99 g/mol. Its IUPAC name is 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID87396531
Molecular FormulaC50H43F8N17O2
Molecular Weight1065.99 g/mol
Exact Mass1065.37
IUPAC Name2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CC(C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1)C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C50H43F8N17O2/c51-37-32(1-9-60-41(37)49(53,54)55)45(76)70-13-5-30(6-14-70)72-22-47(23-72,74-20-28(18-68-74)39-34-3-11-62-43(34)66-26-64-39)36(17-59)48(75-21-29(19-69-75)40-35-4-12-63-44(35)67-27-65-40)24-73(25-48)31-7-15-71(16-8-31)46(77)33-2-10-61-42(38(33)52)50(56,57)58/h1-4,9-12,18-21,26-27,30-31,36H,5-8,13-16,22-25H2,(H,62,64,66)(H,63,65,67)
InChIKeyBQBIJGDDEQMODX-UHFFFAOYSA-N
XLogP6.53
TPSA215.45 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.99
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]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 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 87396531) is 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]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 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CC(C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1)C1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.
What is the InChIKey of 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BQBIJGDDEQMODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F8N17O2/c51-37-32(1-9-60-41(37)49(53,54)55)45(76)70-13-5-30(6-14-70)72-22-47(23-72,74-20-28(18-68-74)39-34-3-11-62-43(34)66-26-64-39)36(17-59)48(75-21-29(19-69-75)40-35-4-12-63-44(35)67-27-65-40)24-73(25-48)31-7-15-71(16-8-31)46(77)33-2-10-61-42(38(33)52)50(56,57)58/h1-4,9-12,18-21,26-27,30-31,36H,5-8,13-16,22-25H2,(H,62,64,66)(H,63,65,67).
What are the key properties of 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]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 1065.99 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]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 87396531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).