[(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol

C25H27FN6O3S — CID 163882630

IUPAC[(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol
SMILESO=S(=O)(c1cnn(CC2CC2)c1)N1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C[C@H]1CO
InChIInChI=1S/C25H27FN6O3S/c26-20-3-5-21(6-4-20)32-25-8-7-22(11-19(25)12-28-32)29-9-10-31(23(15-29)17-33)36(34,35)24-13-27-30(16-24)14-18-1-2-18/h3-8,11-13,16,18,23,33H,1-2,9-10,14-15,17H2/t23-/m0/s1
InChIKeyPUOXMGACOKEEGP-QHCPKHFHSA-N
MW510.60 g/mol
LogP2.64
Rot. Bonds7

About [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol

[(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol (PubChem CID 163882630) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol
PubChem CID163882630
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name[(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol
SMILESO=S(=O)(c1cnn(CC2CC2)c1)N1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C[C@H]1CO
InChIInChI=1S/C25H27FN6O3S/c26-20-3-5-21(6-4-20)32-25-8-7-22(11-19(25)12-28-32)29-9-10-31(23(15-29)17-33)36(34,35)24-13-27-30(16-24)14-18-1-2-18/h3-8,11-13,16,18,23,33H,1-2,9-10,14-15,17H2/t23-/m0/s1
InChIKeyPUOXMGACOKEEGP-QHCPKHFHSA-N
XLogP2.64
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 174232051
1-(4-fluorophenyl)-5-[(3R)-3-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]indazole
CID 166917314
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
4-amino-5-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-2-one
CID 138684671
1-(4-fluorophenyl)indazol-5-amine
CID 59235727
1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N-methylpyrrolidine-3-sulfonamide
CID 163977915
N-[(3R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-1-methylpyrazole-4-sulfonamide
CID 167337299
1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole
CID 166916231
1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide
CID 126785616
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168812921
5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961373
1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea
CID 24936969

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol?
The IUPAC name of [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol (CID 163882630) is [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol is O=S(=O)(c1cnn(CC2CC2)c1)N1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C[C@H]1CO.
What is the InChIKey of [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol?
The InChIKey is PUOXMGACOKEEGP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c26-20-3-5-21(6-4-20)32-25-8-7-22(11-19(25)12-28-32)29-9-10-31(23(15-29)17-33)36(34,35)24-13-27-30(16-24)14-18-1-2-18/h3-8,11-13,16,18,23,33H,1-2,9-10,14-15,17H2/t23-/m0/s1.
What are the key properties of [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol?
[(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol has a molecular weight of 510.60 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-4-[1-(4-fluorophenyl)indazol-5-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 163882630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).