4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile

C28H25F4N5O2S — CID 168961624

IUPAC4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1CCC(F)(F)F
InChIInChI=1S/C28H25F4N5O2S/c1-19-14-26-21(17-34-37(26)23-6-4-22(29)5-7-23)15-25(19)27-18-36(13-12-35(27)11-10-28(30,31)32)40(38,39)24-8-2-20(16-33)3-9-24/h2-9,14-15,17,27H,10-13,18H2,1H3/t27-/m1/s1
InChIKeyMQMQJWLRDZNTHA-HHHXNRCGSA-N
MW571.60 g/mol
LogP5.34
Rot. Bonds6

About 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile

4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 168961624) has the molecular formula C28H25F4N5O2S and a molecular weight of 571.60 g/mol. Its IUPAC name is 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID168961624
Molecular FormulaC28H25F4N5O2S
Molecular Weight571.60 g/mol
Exact Mass571.17
IUPAC Name4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1CCC(F)(F)F
InChIInChI=1S/C28H25F4N5O2S/c1-19-14-26-21(17-34-37(26)23-6-4-22(29)5-7-23)15-25(19)27-18-36(13-12-35(27)11-10-28(30,31)32)40(38,39)24-8-2-20(16-33)3-9-24/h2-9,14-15,17,27H,10-13,18H2,1H3/t27-/m1/s1
InChIKeyMQMQJWLRDZNTHA-HHHXNRCGSA-N
XLogP5.34
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile (CID 168961624) is 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1CCC(F)(F)F.
What is the InChIKey of 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MQMQJWLRDZNTHA-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H25F4N5O2S/c1-19-14-26-21(17-34-37(26)23-6-4-22(29)5-7-23)15-25(19)27-18-36(13-12-35(27)11-10-28(30,31)32)40(38,39)24-8-2-20(16-33)3-9-24/h2-9,14-15,17,27H,10-13,18H2,1H3/t27-/m1/s1.
What are the key properties of 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 571.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 168961624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).