(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

C50H58Br3FN16O8 — CID 164998950

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
SMILESC[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/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/t25-,26-,29-;3*6-,7-/m0100/s1
InChIKeyHYMMSPFWZGGFSS-ZMBPMBNGSA-N
MW1269.83 g/mol
LogP3.74
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

(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 (PubChem CID 164998950) has the molecular formula C50H58Br3FN16O8 and a molecular weight of 1269.83 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.

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
PubChem CID164998950
Molecular FormulaC50H58Br3FN16O8
Molecular Weight1269.83 g/mol
Exact Mass1266.22
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
SMILESC[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/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/t25-,26-,29-;3*6-,7-/m0100/s1
InChIKeyHYMMSPFWZGGFSS-ZMBPMBNGSA-N
XLogP3.74
TPSA277.59 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.83
LogP ≤ 53.74
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 with MolForge

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

Launch Full Analysis

Related Compounds

Elenestinib
CID 155190269
US10829493, Example 18
CID 155190277
US10829493, Example 21
CID 155190280
US10829493, Example 22
CID 155190285
US10829493, Example 13
CID 155190288
US10829493, Example 17
CID 155190297
US10829493, Example 10
CID 155190300
US10829493, Example 14
CID 155190305
US10829493, Example 20
CID 155190319
US10829493, Example 15
CID 155190322
US10829493, Example 19
CID 155190334
US10829493, Example 9
CID 155205317

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?
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 (CID 164998950) 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.
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?
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 is 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?
The InChIKey is HYMMSPFWZGGFSS-ZMBPMBNGSA-N. The full InChI is InChI=1S/C29H31FN10O2.3C7H9BrN2O2/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/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?
(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 has a molecular weight of 1269.83 g/mol, XLogP of 3.74, 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 is sourced from PubChem (CID 164998950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).