2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

C30H32F3N9O — CID 122437442

IUPAC2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4ccc(-c5ncnc6[nH]ccc56)c4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C30H32F3N9O/c1-39(2)15-20-13-24(38-25(14-20)30(31,32)33)28(43)40-10-5-22(6-11-40)41-17-29(18-41,7-8-34)42-12-4-21(16-42)26-23-3-9-35-27(23)37-19-36-26/h3-4,9,12-14,16,19,22H,5-7,10-11,15,17-18H2,1-2H3,(H,35,36,37)
InChIKeyHYEHEAQMCZUBDZ-UHFFFAOYSA-N
MW591.64 g/mol
LogP4.13
Rot. Bonds7

About 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 122437442) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID122437442
Molecular FormulaC30H32F3N9O
Molecular Weight591.64 g/mol
Exact Mass591.27
IUPAC Name2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4ccc(-c5ncnc6[nH]ccc56)c4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C30H32F3N9O/c1-39(2)15-20-13-24(38-25(14-20)30(31,32)33)28(43)40-10-5-22(6-11-40)41-17-29(18-41,7-8-34)42-12-4-21(16-42)26-23-3-9-35-27(23)37-19-36-26/h3-4,9,12-14,16,19,22H,5-7,10-11,15,17-18H2,1-2H3,(H,35,36,37)
InChIKeyHYEHEAQMCZUBDZ-UHFFFAOYSA-N
XLogP4.13
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 122437442) is 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is CN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4ccc(-c5ncnc6[nH]ccc56)c4)C3)CC2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HYEHEAQMCZUBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-39(2)15-20-13-24(38-25(14-20)30(31,32)33)28(43)40-10-5-22(6-11-40)41-17-29(18-41,7-8-34)42-12-4-21(16-42)26-23-3-9-35-27(23)37-19-36-26/h3-4,9,12-14,16,19,22H,5-7,10-11,15,17-18H2,1-2H3,(H,35,36,37).
What are the key properties of 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]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 591.64 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]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 122437442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).