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

C28H30F3N11O — CID 53380543

IUPAC2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C28H30F3N11O/c1-39(2)14-19-11-22(38-26(37-19)28(29,30)31)25(43)40-9-4-20(5-10-40)41-15-27(16-41,6-7-32)42-13-18(12-36-42)23-21-3-8-33-24(21)35-17-34-23/h3,8,11-13,17,20H,4-6,9-10,14-16H2,1-2H3,(H,33,34,35)
InChIKeyJNRKTCKRHAFRRA-UHFFFAOYSA-N
MW593.62 g/mol
LogP2.92
Rot. Bonds7

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

2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 53380543) has the molecular formula C28H30F3N11O and a molecular weight of 593.62 g/mol. Its IUPAC name is 2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID53380543
Molecular FormulaC28H30F3N11O
Molecular Weight593.62 g/mol
Exact Mass593.26
IUPAC Name2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C28H30F3N11O/c1-39(2)14-19-11-22(38-26(37-19)28(29,30)31)25(43)40-9-4-20(5-10-40)41-15-27(16-41,6-7-32)42-13-18(12-36-42)23-21-3-8-33-24(21)35-17-34-23/h3,8,11-13,17,20H,4-6,9-10,14-16H2,1-2H3,(H,33,34,35)
InChIKeyJNRKTCKRHAFRRA-UHFFFAOYSA-N
XLogP2.92
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 53380543) is 2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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 JNRKTCKRHAFRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N11O/c1-39(2)14-19-11-22(38-26(37-19)28(29,30)31)25(43)40-9-4-20(5-10-40)41-15-27(16-41,6-7-32)42-13-18(12-36-42)23-21-3-8-33-24(21)35-17-34-23/h3,8,11-13,17,20H,4-6,9-10,14-16H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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 593.62 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-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 53380543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).