2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C25H21F4N7O2 — CID 126504888

IUPAC2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-c2cnc(Nc3cnn4c3CCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C25H21F4N7O2/c26-17-8-14(16-11-30-23(31-12-16)33-18-13-32-36-7-1-2-19(18)36)3-4-15(17)9-22(37)34-21-10-20(38-35-21)24(5-6-24)25(27,28)29/h3-4,8,10-13H,1-2,5-7,9H2,(H,30,31,33)(H,34,35,37)
InChIKeyXMFQCJYLOKYEPT-UHFFFAOYSA-N
MW527.48 g/mol
LogP4.93
Rot. Bonds7

About 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126504888) has the molecular formula C25H21F4N7O2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID126504888
Molecular FormulaC25H21F4N7O2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-c2cnc(Nc3cnn4c3CCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C25H21F4N7O2/c26-17-8-14(16-11-30-23(31-12-16)33-18-13-32-36-7-1-2-19(18)36)3-4-15(17)9-22(37)34-21-10-20(38-35-21)24(5-6-24)25(27,28)29/h3-4,8,10-13H,1-2,5-7,9H2,(H,30,31,33)(H,34,35,37)
InChIKeyXMFQCJYLOKYEPT-UHFFFAOYSA-N
XLogP4.93
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126504888) is 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is O=C(Cc1ccc(-c2cnc(Nc3cnn4c3CCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.
What is the InChIKey of 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is XMFQCJYLOKYEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O2/c26-17-8-14(16-11-30-23(31-12-16)33-18-13-32-36-7-1-2-19(18)36)3-4-15(17)9-22(37)34-21-10-20(38-35-21)24(5-6-24)25(27,28)29/h3-4,8,10-13H,1-2,5-7,9H2,(H,30,31,33)(H,34,35,37).
What are the key properties of 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 527.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126504888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).