1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole

C27H31FN4O2S — CID 170273732

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole
SMILESCCCn1ccc(S(=O)(=O)N2CC[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C[C@H]2C)c1
InChIInChI=1S/C27H31FN4O2S/c1-4-11-30-12-10-25(18-30)35(33,34)31-13-9-21(15-20(31)3)26-16-22-17-29-32(27(22)14-19(26)2)24-7-5-23(28)6-8-24/h5-8,10,12,14,16-18,20-21H,4,9,11,13,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyOFPDIKLJXOOXOE-RTWAWAEBSA-N
MW494.64 g/mol
LogP5.64
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole (PubChem CID 170273732) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole
PubChem CID170273732
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole
SMILESCCCn1ccc(S(=O)(=O)N2CC[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C[C@H]2C)c1
InChIInChI=1S/C27H31FN4O2S/c1-4-11-30-12-10-25(18-30)35(33,34)31-13-9-21(15-20(31)3)26-16-22-17-29-32(27(22)14-19(26)2)24-7-5-23(28)6-8-24/h5-8,10,12,14,16-18,20-21H,4,9,11,13,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyOFPDIKLJXOOXOE-RTWAWAEBSA-N
XLogP5.64
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole
CID 166916695
5-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 174232051
(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N,N-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-sulfonamide
CID 168812762
4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
CID 168961624
1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole
CID 166916265
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168812921
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168812898
1-[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]propan-2-one
CID 168813207
1-(4-fluorophenyl)-6-methyl-5-[4-(1-methylpyrrol-3-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole
CID 170273752
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813243

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole (CID 170273732) is 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole is CCCn1ccc(S(=O)(=O)N2CC[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C[C@H]2C)c1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole?
The InChIKey is OFPDIKLJXOOXOE-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-4-11-30-12-10-25(18-30)35(33,34)31-13-9-21(15-20(31)3)26-16-22-17-29-32(27(22)14-19(26)2)24-7-5-23(28)6-8-24/h5-8,10,12,14,16-18,20-21H,4,9,11,13,15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole has a molecular weight of 494.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole is sourced from PubChem (CID 170273732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).