5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole

C26H29FN6O3S — CID 163475853

IUPAC5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole
SMILESCOC[C@@H]1CN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCN1S(=O)(=O)c1cnn(CC2CC2)c1
InChIInChI=1S/C26H29FN6O3S/c1-36-18-24-16-30(10-11-32(24)37(34,35)25-14-28-31(17-25)15-19-2-3-19)23-8-9-26-20(12-23)13-29-33(26)22-6-4-21(27)5-7-22/h4-9,12-14,17,19,24H,2-3,10-11,15-16,18H2,1H3/t24-/m0/s1
InChIKeyCAHUEVXVDUFCSI-DEOSSOPVSA-N
MW524.62 g/mol
LogP3.30
Rot. Bonds8

About 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole

5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole (PubChem CID 163475853) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole.

Molecular Properties

Compound Name5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole
PubChem CID163475853
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC Name5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole
SMILESCOC[C@@H]1CN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCN1S(=O)(=O)c1cnn(CC2CC2)c1
InChIInChI=1S/C26H29FN6O3S/c1-36-18-24-16-30(10-11-32(24)37(34,35)25-14-28-31(17-25)15-19-2-3-19)23-8-9-26-20(12-23)13-29-33(26)22-6-4-21(27)5-7-22/h4-9,12-14,17,19,24H,2-3,10-11,15-16,18H2,1H3/t24-/m0/s1
InChIKeyCAHUEVXVDUFCSI-DEOSSOPVSA-N
XLogP3.30
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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US11787780, Example 13
CID 163518189
US11787780, Example 12
CID 163518190
US11787780, Example 6
CID 163619812
US11787780, Example 124
CID 163625856
US11787780, Example 127
CID 163625857
US11787780, Example 40
CID 163652456
US11787780, Example 5
CID 163693397
US11787780, Example 125
CID 163768120
US11787780, Example 128
CID 163768121
US11787780, Example 39
CID 163865683

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole?
The IUPAC name of 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole (CID 163475853) is 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole.
What is the SMILES notation for 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole?
The canonical SMILES for 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole is COC[C@@H]1CN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCN1S(=O)(=O)c1cnn(CC2CC2)c1.
What is the InChIKey of 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole?
The InChIKey is CAHUEVXVDUFCSI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-36-18-24-16-30(10-11-32(24)37(34,35)25-14-28-31(17-25)15-19-2-3-19)23-8-9-26-20(12-23)13-29-33(26)22-6-4-21(27)5-7-22/h4-9,12-14,17,19,24H,2-3,10-11,15-16,18H2,1H3/t24-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole?
5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole has a molecular weight of 524.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-(methoxymethyl)piperazin-1-yl]-1-(4-fluorophenyl)indazole is sourced from PubChem (CID 163475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).