2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid

C35H31F2N5O4S — CID 22882033

IUPAC2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESC[C@@H](NC(=O)c1[nH]c2ccccc2c1Sc1ncccc1C(=O)O)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C35H31F2N5O4S/c1-21(39-32(43)29-31(26-5-2-3-7-28(26)40-29)47-33-27(35(45)46)6-4-16-38-33)34(44)42-19-17-41(18-20-42)30(22-8-12-24(36)13-9-22)23-10-14-25(37)15-11-23/h2-16,21,30,40H,17-20H2,1H3,(H,39,43)(H,45,46)/t21-/m1/s1
InChIKeyDAKKERRQLFJCPQ-OAQYLSRUSA-N
MW655.73 g/mol
LogP5.74
Rot. Bonds9

About 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid

2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid (PubChem CID 22882033) has the molecular formula C35H31F2N5O4S and a molecular weight of 655.73 g/mol. Its IUPAC name is 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid
PubChem CID22882033
Molecular FormulaC35H31F2N5O4S
Molecular Weight655.73 g/mol
Exact Mass655.21
IUPAC Name2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESC[C@@H](NC(=O)c1[nH]c2ccccc2c1Sc1ncccc1C(=O)O)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C35H31F2N5O4S/c1-21(39-32(43)29-31(26-5-2-3-7-28(26)40-29)47-33-27(35(45)46)6-4-16-38-33)34(44)42-19-17-41(18-20-42)30(22-8-12-24(36)13-9-22)23-10-14-25(37)15-11-23/h2-16,21,30,40H,17-20H2,1H3,(H,39,43)(H,45,46)/t21-/m1/s1
InChIKeyDAKKERRQLFJCPQ-OAQYLSRUSA-N
XLogP5.74
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.73
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid (CID 22882033) is 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid is C[C@@H](NC(=O)c1[nH]c2ccccc2c1Sc1ncccc1C(=O)O)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is DAKKERRQLFJCPQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H31F2N5O4S/c1-21(39-32(43)29-31(26-5-2-3-7-28(26)40-29)47-33-27(35(45)46)6-4-16-38-33)34(44)42-19-17-41(18-20-42)30(22-8-12-24(36)13-9-22)23-10-14-25(37)15-11-23/h2-16,21,30,40H,17-20H2,1H3,(H,39,43)(H,45,46)/t21-/m1/s1.
What are the key properties of 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid?
2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 655.73 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-1H-indol-3-yl]sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 22882033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).