(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

C21H24ClF3N6O2 — CID 155381597

IUPAC(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(CC(F)(F)F)c4)cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C21H24ClF3N6O2/c1-20(13-33-11-19(20)32)29-4-2-28(3-5-29)18-7-17-14(6-16(18)22)8-27-31(17)15-9-26-30(10-15)12-21(23,24)25/h6-10,19,32H,2-5,11-13H2,1H3/t19-,20+/m0/s1
InChIKeyCMOIPDWYOBEBTG-VQTJNVASSA-N
MW484.91 g/mol
LogP2.71
Rot. Bonds4

About (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol

(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 155381597) has the molecular formula C21H24ClF3N6O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID155381597
Molecular FormulaC21H24ClF3N6O2
Molecular Weight484.91 g/mol
Exact Mass484.16
IUPAC Name(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(CC(F)(F)F)c4)cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C21H24ClF3N6O2/c1-20(13-33-11-19(20)32)29-4-2-28(3-5-29)18-7-17-14(6-16(18)22)8-27-31(17)15-9-26-30(10-15)12-21(23,24)25/h6-10,19,32H,2-5,11-13H2,1H3/t19-,20+/m0/s1
InChIKeyCMOIPDWYOBEBTG-VQTJNVASSA-N
XLogP2.71
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol (CID 155381597) is (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(CC(F)(F)F)c4)cc3Cl)CC2)COC[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is CMOIPDWYOBEBTG-VQTJNVASSA-N. The full InChI is InChI=1S/C21H24ClF3N6O2/c1-20(13-33-11-19(20)32)29-4-2-28(3-5-29)18-7-17-14(6-16(18)22)8-27-31(17)15-9-26-30(10-15)12-21(23,24)25/h6-10,19,32H,2-5,11-13H2,1H3/t19-,20+/m0/s1.
What are the key properties of (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol?
(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 484.91 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 155381597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).