2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C48H38F8N14O4 — CID 155273547

IUPAC2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-c2cnc(Nc3cn(C4CC4(c4cc(NC(=O)Cc5ccc(-c6cnc(Nc7cnn8c7CCCC8)nc6)cc5F)no4)C(F)(F)F)cn3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C48H38F8N14O4/c49-31-11-25(29-18-57-43(58-19-29)63-33-22-62-70-10-2-1-3-34(33)70)4-6-28(31)14-42(72)65-39-16-37(74-68-39)46(48(54,55)56)17-35(46)69-23-40(61-24-69)66-44-59-20-30(21-60-44)26-5-7-27(32(50)12-26)13-41(71)64-38-15-36(73-67-38)45(8-9-45)47(51,52)53/h4-7,11-12,15-16,18-24,35H,1-3,8-10,13-14,17H2,(H,57,58,63)(H,59,60,66)(H,64,67,71)(H,65,68,72)
InChIKeyUGRFDSAUXLWUPD-UHFFFAOYSA-N
MW1026.91 g/mol
LogP9.47
Rot. Bonds15

About 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 155273547) has the molecular formula C48H38F8N14O4 and a molecular weight of 1026.91 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID155273547
Molecular FormulaC48H38F8N14O4
Molecular Weight1026.91 g/mol
Exact Mass1026.31
IUPAC Name2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESO=C(Cc1ccc(-c2cnc(Nc3cn(C4CC4(c4cc(NC(=O)Cc5ccc(-c6cnc(Nc7cnn8c7CCCC8)nc6)cc5F)no4)C(F)(F)F)cn3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C48H38F8N14O4/c49-31-11-25(29-18-57-43(58-19-29)63-33-22-62-70-10-2-1-3-34(33)70)4-6-28(31)14-42(72)65-39-16-37(74-68-39)46(48(54,55)56)17-35(46)69-23-40(61-24-69)66-44-59-20-30(21-60-44)26-5-7-27(32(50)12-26)13-41(71)64-38-15-36(73-67-38)45(8-9-45)47(51,52)53/h4-7,11-12,15-16,18-24,35H,1-3,8-10,13-14,17H2,(H,57,58,63)(H,59,60,66)(H,64,67,71)(H,65,68,72)
InChIKeyUGRFDSAUXLWUPD-UHFFFAOYSA-N
XLogP9.47
TPSA221.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.91
LogP ≤ 59.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-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-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 155273547) is 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is O=C(Cc1ccc(-c2cnc(Nc3cn(C4CC4(c4cc(NC(=O)Cc5ccc(-c6cnc(Nc7cnn8c7CCCC8)nc6)cc5F)no4)C(F)(F)F)cn3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.
What is the InChIKey of 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is UGRFDSAUXLWUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F8N14O4/c49-31-11-25(29-18-57-43(58-19-29)63-33-22-62-70-10-2-1-3-34(33)70)4-6-28(31)14-42(72)65-39-16-37(74-68-39)46(48(54,55)56)17-35(46)69-23-40(61-24-69)66-44-59-20-30(21-60-44)26-5-7-27(32(50)12-26)13-41(71)64-38-15-36(73-67-38)45(8-9-45)47(51,52)53/h4-7,11-12,15-16,18-24,35H,1-3,8-10,13-14,17H2,(H,57,58,63)(H,59,60,66)(H,64,67,71)(H,65,68,72).
What are the key properties of 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 1026.91 g/mol, XLogP of 9.47, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[[1-[2-[3-[[2-[2-fluoro-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-5-yl]phenyl]acetyl]amino]-1,2-oxazol-5-yl]-2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 155273547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).