5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid

C35H30Cl2FN3O4S — CID 126616846

IUPAC5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)ccc1F
InChIInChI=1S/C35H30Cl2FN3O4S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(41(39-32)27-10-11-27)23-15-17-40(18-16-23)46(44,45)28-12-13-31(38)29(20-28)35(42)43/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H,42,43)
InChIKeyRPBIEPMDASXMRC-UHFFFAOYSA-N
MW678.61 g/mol
LogP8.26
Rot. Bonds8

About 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid

5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 126616846) has the molecular formula C35H30Cl2FN3O4S and a molecular weight of 678.61 g/mol. Its IUPAC name is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID126616846
Molecular FormulaC35H30Cl2FN3O4S
Molecular Weight678.61 g/mol
Exact Mass677.13
IUPAC Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)ccc1F
InChIInChI=1S/C35H30Cl2FN3O4S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(41(39-32)27-10-11-27)23-15-17-40(18-16-23)46(44,45)28-12-13-31(38)29(20-28)35(42)43/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H,42,43)
InChIKeyRPBIEPMDASXMRC-UHFFFAOYSA-N
XLogP8.26
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.61
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid (CID 126616846) is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)ccc1F.
What is the InChIKey of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is RPBIEPMDASXMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2FN3O4S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(41(39-32)27-10-11-27)23-15-17-40(18-16-23)46(44,45)28-12-13-31(38)29(20-28)35(42)43/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H,42,43).
What are the key properties of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 678.61 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 126616846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).