2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C30H32F3N11O — CID 67955022

IUPAC2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCN(C(=O)c3cc(CN4CCCC4)nc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H32F3N11O/c31-30(32,33)28-39-21(18-41-7-1-2-8-41)13-24(40-28)27(45)43-11-9-42(10-12-43)22-14-29(15-22,4-5-34)44-17-20(16-38-44)25-23-3-6-35-26(23)37-19-36-25/h3,6,13,16-17,19,22H,1-2,4,7-12,14-15,18H2,(H,35,36,37)
InChIKeyJZVZQKUVFJKZHN-UHFFFAOYSA-N
MW619.66 g/mol
LogP3.46
Rot. Bonds7

About 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67955022) has the molecular formula C30H32F3N11O and a molecular weight of 619.66 g/mol. Its IUPAC name is 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67955022
Molecular FormulaC30H32F3N11O
Molecular Weight619.66 g/mol
Exact Mass619.27
IUPAC Name2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCN(C(=O)c3cc(CN4CCCC4)nc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H32F3N11O/c31-30(32,33)28-39-21(18-41-7-1-2-8-41)13-24(40-28)27(45)43-11-9-42(10-12-43)22-14-29(15-22,4-5-34)44-17-20(16-38-44)25-23-3-6-35-26(23)37-19-36-25/h3,6,13,16-17,19,22H,1-2,4,7-12,14-15,18H2,(H,35,36,37)
InChIKeyJZVZQKUVFJKZHN-UHFFFAOYSA-N
XLogP3.46
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67955022) is 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCN(C(=O)c3cc(CN4CCCC4)nc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is JZVZQKUVFJKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N11O/c31-30(32,33)28-39-21(18-41-7-1-2-8-41)13-24(40-28)27(45)43-11-9-42(10-12-43)22-14-29(15-22,4-5-34)44-17-20(16-38-44)25-23-3-6-35-26(23)37-19-36-25/h3,6,13,16-17,19,22H,1-2,4,7-12,14-15,18H2,(H,35,36,37).
What are the key properties of 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 619.66 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67955022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).