[4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid

C29H36F3N7O5S — CID 146218053

IUPAC[4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
SMILESN#Cc1ccccc1CCNC(=O)C1CCCN1c1cc(N2CCC(CCCC(=O)NCS(=O)(=O)O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H36F3N7O5S/c30-29(31,32)28-36-24(38-15-11-20(12-16-38)5-3-9-26(40)35-19-45(42,43)44)17-25(37-28)39-14-4-8-23(39)27(41)34-13-10-21-6-1-2-7-22(21)18-33/h1-2,6-7,17,20,23H,3-5,8-16,19H2,(H,34,41)(H,35,40)(H,42,43,44)
InChIKeyYVDRDLNAMGFDLZ-UHFFFAOYSA-N
MW651.71 g/mol
LogP3.04
Rot. Bonds12

About [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid

[4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid (PubChem CID 146218053) has the molecular formula C29H36F3N7O5S and a molecular weight of 651.71 g/mol. Its IUPAC name is [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.

Molecular Properties

Compound Name[4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
PubChem CID146218053
Molecular FormulaC29H36F3N7O5S
Molecular Weight651.71 g/mol
Exact Mass651.25
IUPAC Name[4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid
SMILESN#Cc1ccccc1CCNC(=O)C1CCCN1c1cc(N2CCC(CCCC(=O)NCS(=O)(=O)O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H36F3N7O5S/c30-29(31,32)28-36-24(38-15-11-20(12-16-38)5-3-9-26(40)35-19-45(42,43)44)17-25(37-28)39-14-4-8-23(39)27(41)34-13-10-21-6-1-2-7-22(21)18-33/h1-2,6-7,17,20,23H,3-5,8-16,19H2,(H,34,41)(H,35,40)(H,42,43,44)
InChIKeyYVDRDLNAMGFDLZ-UHFFFAOYSA-N
XLogP3.04
TPSA168.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?
The IUPAC name of [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid (CID 146218053) is [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid.
What is the SMILES notation for [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?
The canonical SMILES for [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid is N#Cc1ccccc1CCNC(=O)C1CCCN1c1cc(N2CCC(CCCC(=O)NCS(=O)(=O)O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?
The InChIKey is YVDRDLNAMGFDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O5S/c30-29(31,32)28-36-24(38-15-11-20(12-16-38)5-3-9-26(40)35-19-45(42,43)44)17-25(37-28)39-14-4-8-23(39)27(41)34-13-10-21-6-1-2-7-22(21)18-33/h1-2,6-7,17,20,23H,3-5,8-16,19H2,(H,34,41)(H,35,40)(H,42,43,44).
What are the key properties of [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid?
[4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid has a molecular weight of 651.71 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-[2-[2-(2-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methanesulfonic acid is sourced from PubChem (CID 146218053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).