1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole

C26H30FN5O2S — CID 163518189

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CC[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C[C@H]2C)cn1
InChIInChI=1S/C26H30FN5O2S/c1-4-10-30-17-24(16-28-30)35(33,34)31-11-9-20(13-19(31)3)25-14-21-15-29-32(26(21)12-18(25)2)23-7-5-22(27)6-8-23/h5-8,12,14-17,19-20H,4,9-11,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyDIOFKLBZKLLBQJ-UXHICEINSA-N
MW495.62 g/mol
LogP5.04
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole (PubChem CID 163518189) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole
PubChem CID163518189
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CC[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C[C@H]2C)cn1
InChIInChI=1S/C26H30FN5O2S/c1-4-10-30-17-24(16-28-30)35(33,34)31-11-9-20(13-19(31)3)25-14-21-15-29-32(26(21)12-18(25)2)23-7-5-22(27)6-8-23/h5-8,12,14-17,19-20H,4,9-11,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyDIOFKLBZKLLBQJ-UXHICEINSA-N
XLogP5.04
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole (CID 163518189) is 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole is CCCn1cc(S(=O)(=O)N2CC[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C[C@H]2C)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole?
The InChIKey is DIOFKLBZKLLBQJ-UXHICEINSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-4-10-30-17-24(16-28-30)35(33,34)31-11-9-20(13-19(31)3)25-14-21-15-29-32(26(21)12-18(25)2)23-7-5-22(27)6-8-23/h5-8,12,14-17,19-20H,4,9-11,13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole has a molecular weight of 495.62 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]indazole is sourced from PubChem (CID 163518189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).