1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole

C28H29F4N5O2S — CID 168813023

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CCN1CC(C)C
InChIInChI=1S/C28H29F4N5O2S/c1-18(2)16-35-10-11-36(40(38,39)23-8-9-27(33-15-23)28(30,31)32)17-26(35)24-13-20-14-34-37(25(20)12-19(24)3)22-6-4-21(29)5-7-22/h4-9,12-15,18,26H,10-11,16-17H2,1-3H3/t26-/m1/s1
InChIKeyAPSRVYRJFQPOIP-AREMUKBSSA-N
MW575.63 g/mol
LogP5.59
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole (PubChem CID 168813023) has the molecular formula C28H29F4N5O2S and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
PubChem CID168813023
Molecular FormulaC28H29F4N5O2S
Molecular Weight575.63 g/mol
Exact Mass575.20
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CCN1CC(C)C
InChIInChI=1S/C28H29F4N5O2S/c1-18(2)16-35-10-11-36(40(38,39)23-8-9-27(33-15-23)28(30,31)32)17-26(35)24-13-20-14-34-37(25(20)12-19(24)3)22-6-4-21(29)5-7-22/h4-9,12-15,18,26H,10-11,16-17H2,1-3H3/t26-/m1/s1
InChIKeyAPSRVYRJFQPOIP-AREMUKBSSA-N
XLogP5.59
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.59
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-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole (CID 168813023) is 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CCN1CC(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole?
The InChIKey is APSRVYRJFQPOIP-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29F4N5O2S/c1-18(2)16-35-10-11-36(40(38,39)23-8-9-27(33-15-23)28(30,31)32)17-26(35)24-13-20-14-34-37(25(20)12-19(24)3)22-6-4-21(29)5-7-22/h4-9,12-15,18,26H,10-11,16-17H2,1-3H3/t26-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole has a molecular weight of 575.63 g/mol, XLogP of 5.59, 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-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole is sourced from PubChem (CID 168813023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).