2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide

C18H15F5N6O — CID 158214436

IUPAC2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCNc1cc(Nc2c(F)c(F)cc(F)c2F)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C18H15F5N6O/c1-24-13-5-12(27-17-15(22)9(20)4-10(21)16(17)23)28-18-11(6-25-29(13)18)26-14(30)3-7-2-8(7)19/h4-8,24H,2-3H2,1H3,(H,26,30)(H,27,28)/t7-,8-/m0/s1
InChIKeyGCLWYKMFPSEVKE-YUMQZZPRSA-N
MW426.35 g/mol
LogP3.76
Rot. Bonds6

About 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide

2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide (PubChem CID 158214436) has the molecular formula C18H15F5N6O and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
PubChem CID158214436
Molecular FormulaC18H15F5N6O
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCNc1cc(Nc2c(F)c(F)cc(F)c2F)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C18H15F5N6O/c1-24-13-5-12(27-17-15(22)9(20)4-10(21)16(17)23)28-18-11(6-25-29(13)18)26-14(30)3-7-2-8(7)19/h4-8,24H,2-3H2,1H3,(H,26,30)(H,27,28)/t7-,8-/m0/s1
InChIKeyGCLWYKMFPSEVKE-YUMQZZPRSA-N
XLogP3.76
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The IUPAC name of 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide (CID 158214436) is 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide.
What is the SMILES notation for 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The canonical SMILES for 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide is CNc1cc(Nc2c(F)c(F)cc(F)c2F)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The InChIKey is GCLWYKMFPSEVKE-YUMQZZPRSA-N. The full InChI is InChI=1S/C18H15F5N6O/c1-24-13-5-12(27-17-15(22)9(20)4-10(21)16(17)23)28-18-11(6-25-29(13)18)26-14(30)3-7-2-8(7)19/h4-8,24H,2-3H2,1H3,(H,26,30)(H,27,28)/t7-,8-/m0/s1.
What are the key properties of 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide has a molecular weight of 426.35 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-fluorocyclopropyl]-N-[7-(methylamino)-5-(2,3,5,6-tetrafluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 158214436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).