(3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane

C51H62Br3FN16O8 — CID 158273777

IUPAC(3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane
SMILESC.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6COC[C@@H]6O)c5)cc34)CC2)nc1.O[C@@H]1COC[C@H]1n1cc(Br)cn1.O[C@H]1COC[C@@H]1n1cc(Br)cn1.O[C@H]1COC[C@@H]1n1cc(Br)cn1
InChIInChI=1S/C29H31FN10O2.3C7H9BrN2O2.CH4/c1-29(31,21-2-4-23(30)5-3-21)22-12-32-28(33-13-22)38-8-6-37(7-9-38)27-24-10-19(14-39(24)36-18-34-27)20-11-35-40(15-20)25-16-42-17-26(25)41;3*8-5-1-9-10(2-5)6-3-12-4-7(6)11;/h2-5,10-15,18,25-26,41H,6-9,16-17,31H2,1H3;3*1-2,6-7,11H,3-4H2;1H4/t25-,26-,29-;3*6-,7-;/m0100./s1
InChIKeyGJIYUBRDHVKQFV-LADPVXSQSA-N
MW1285.87 g/mol
LogP4.37
Rot. Bonds9

About (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane

(3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane (PubChem CID 158273777) has the molecular formula C51H62Br3FN16O8 and a molecular weight of 1285.87 g/mol. Its IUPAC name is (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane.

Molecular Properties

Compound Name(3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane
PubChem CID158273777
Molecular FormulaC51H62Br3FN16O8
Molecular Weight1285.87 g/mol
Exact Mass1282.25
IUPAC Name(3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane
SMILESC.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6COC[C@@H]6O)c5)cc34)CC2)nc1.O[C@@H]1COC[C@H]1n1cc(Br)cn1.O[C@H]1COC[C@@H]1n1cc(Br)cn1.O[C@H]1COC[C@@H]1n1cc(Br)cn1
InChIInChI=1S/C29H31FN10O2.3C7H9BrN2O2.CH4/c1-29(31,21-2-4-23(30)5-3-21)22-12-32-28(33-13-22)38-8-6-37(7-9-38)27-24-10-19(14-39(24)36-18-34-27)20-11-35-40(15-20)25-16-42-17-26(25)41;3*8-5-1-9-10(2-5)6-3-12-4-7(6)11;/h2-5,10-15,18,25-26,41H,6-9,16-17,31H2,1H3;3*1-2,6-7,11H,3-4H2;1H4/t25-,26-,29-;3*6-,7-;/m0100./s1
InChIKeyGJIYUBRDHVKQFV-LADPVXSQSA-N
XLogP4.37
TPSA277.59 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.87
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane?
The IUPAC name of (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane (CID 158273777) is (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane.
What is the SMILES notation for (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane?
The canonical SMILES for (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane is C.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6COC[C@@H]6O)c5)cc34)CC2)nc1.O[C@@H]1COC[C@H]1n1cc(Br)cn1.O[C@H]1COC[C@@H]1n1cc(Br)cn1.O[C@H]1COC[C@@H]1n1cc(Br)cn1.
What is the InChIKey of (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane?
The InChIKey is GJIYUBRDHVKQFV-LADPVXSQSA-N. The full InChI is InChI=1S/C29H31FN10O2.3C7H9BrN2O2.CH4/c1-29(31,21-2-4-23(30)5-3-21)22-12-32-28(33-13-22)38-8-6-37(7-9-38)27-24-10-19(14-39(24)36-18-34-27)20-11-35-40(15-20)25-16-42-17-26(25)41;3*8-5-1-9-10(2-5)6-3-12-4-7(6)11;/h2-5,10-15,18,25-26,41H,6-9,16-17,31H2,1H3;3*1-2,6-7,11H,3-4H2;1H4/t25-,26-,29-;3*6-,7-;/m0100./s1.
What are the key properties of (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane?
(3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane has a molecular weight of 1285.87 g/mol, XLogP of 4.37, 9 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol;bis((3R,4S)-4-(4-bromopyrazol-1-yl)oxolan-3-ol);(3S,4R)-4-(4-bromopyrazol-1-yl)oxolan-3-ol;methane is sourced from PubChem (CID 158273777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).