(3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol

C25H31ClN6O2 — CID 155381339

IUPAC(3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@H]1CN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CCN1[C@@]1(C)COC[C@@H]1O
InChIInChI=1S/C25H31ClN6O2/c1-16-12-29(3-4-30(16)24(2)15-34-14-23(24)33)22-6-21-18(5-20(22)26)10-28-32(21)19-11-27-31(13-19)25-7-17(8-25)9-25/h5-6,10-11,13,16-17,23,33H,3-4,7-9,12,14-15H2,1-2H3/t16-,17?,23+,24+,25?/m1/s1
InChIKeyQCVKJJUDSBSIBO-LVLZUWMBSA-N
MW483.02 g/mol
LogP3.04
Rot. Bonds4

About (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol

(3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol (PubChem CID 155381339) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol
PubChem CID155381339
Molecular FormulaC25H31ClN6O2
Molecular Weight483.02 g/mol
Exact Mass482.22
IUPAC Name(3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol
SMILESC[C@@H]1CN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CCN1[C@@]1(C)COC[C@@H]1O
InChIInChI=1S/C25H31ClN6O2/c1-16-12-29(3-4-30(16)24(2)15-34-14-23(24)33)22-6-21-18(5-20(22)26)10-28-32(21)19-11-27-31(13-19)25-7-17(8-25)9-25/h5-6,10-11,13,16-17,23,33H,3-4,7-9,12,14-15H2,1-2H3/t16-,17?,23+,24+,25?/m1/s1
InChIKeyQCVKJJUDSBSIBO-LVLZUWMBSA-N
XLogP3.04
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol (CID 155381339) is (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol is C[C@@H]1CN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CCN1[C@@]1(C)COC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is QCVKJJUDSBSIBO-LVLZUWMBSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-16-12-29(3-4-30(16)24(2)15-34-14-23(24)33)22-6-21-18(5-20(22)26)10-28-32(21)19-11-27-31(13-19)25-7-17(8-25)9-25/h5-6,10-11,13,16-17,23,33H,3-4,7-9,12,14-15H2,1-2H3/t16-,17?,23+,24+,25?/m1/s1.
What are the key properties of (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol?
(3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 483.02 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2R)-4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]-2-methylpiperazin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 155381339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).