2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C29H30F3N9O2 — CID 67954278

IUPAC2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCC(C)(O)c1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H30F3N9O2/c1-27(2,43)23-13-22(37-26(38-23)29(30,31)32)25(42)40-11-9-39(10-12-40)19-14-28(15-19,5-6-33)41-17-18(16-36-41)20-3-7-34-24-21(20)4-8-35-24/h3-4,7-8,13,16-17,19,43H,5,9-12,14-15H2,1-2H3,(H,34,35)
InChIKeyLXGGONIACQKCSW-UHFFFAOYSA-N
MW593.61 g/mol
LogP3.69
Rot. Bonds6

About 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67954278) has the molecular formula C29H30F3N9O2 and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67954278
Molecular FormulaC29H30F3N9O2
Molecular Weight593.61 g/mol
Exact Mass593.25
IUPAC Name2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCC(C)(O)c1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H30F3N9O2/c1-27(2,43)23-13-22(37-26(38-23)29(30,31)32)25(42)40-11-9-39(10-12-40)19-14-28(15-19,5-6-33)41-17-18(16-36-41)20-3-7-34-24-21(20)4-8-35-24/h3-4,7-8,13,16-17,19,43H,5,9-12,14-15H2,1-2H3,(H,34,35)
InChIKeyLXGGONIACQKCSW-UHFFFAOYSA-N
XLogP3.69
TPSA139.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-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-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67954278) is 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is CC(C)(O)c1cc(C(=O)N2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is LXGGONIACQKCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O2/c1-27(2,43)23-13-22(37-26(38-23)29(30,31)32)25(42)40-11-9-39(10-12-40)19-14-28(15-19,5-6-33)41-17-18(16-36-41)20-3-7-34-24-21(20)4-8-35-24/h3-4,7-8,13,16-17,19,43H,5,9-12,14-15H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 593.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67954278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).