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

C29H37F3N7O5P — CID 145433263

IUPAC[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCP(=O)(O)O)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H37F3N7O5P/c30-29(31,32)28-36-24(38-15-11-20(12-16-38)3-1-5-26(40)35-19-45(42,43)44)17-25(37-28)39-14-2-4-23(39)27(41)34-13-10-21-6-8-22(18-33)9-7-21/h6-9,17,20,23H,1-5,10-16,19H2,(H,34,41)(H,35,40)(H2,42,43,44)/t23-/m0/s1
InChIKeyZZDZDFOTMBVAAT-QHCPKHFHSA-N
MW651.63 g/mol
LogP3.33
Rot. Bonds12

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

[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid (PubChem CID 145433263) has the molecular formula C29H37F3N7O5P and a molecular weight of 651.63 g/mol. Its IUPAC name is [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid.

Molecular Properties

Compound Name[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid
PubChem CID145433263
Molecular FormulaC29H37F3N7O5P
Molecular Weight651.63 g/mol
Exact Mass651.25
IUPAC Name[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCP(=O)(O)O)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H37F3N7O5P/c30-29(31,32)28-36-24(38-15-11-20(12-16-38)3-1-5-26(40)35-19-45(42,43)44)17-25(37-28)39-14-2-4-23(39)27(41)34-13-10-21-6-8-22(18-33)9-7-21/h6-9,17,20,23H,1-5,10-16,19H2,(H,34,41)(H,35,40)(H2,42,43,44)/t23-/m0/s1
InChIKeyZZDZDFOTMBVAAT-QHCPKHFHSA-N
XLogP3.33
TPSA171.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.63
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid?
The IUPAC name of [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid (CID 145433263) is [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid.
What is the SMILES notation for [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid?
The canonical SMILES for [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)NCP(=O)(O)O)CC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid?
The InChIKey is ZZDZDFOTMBVAAT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37F3N7O5P/c30-29(31,32)28-36-24(38-15-11-20(12-16-38)3-1-5-26(40)35-19-45(42,43)44)17-25(37-28)39-14-2-4-23(39)27(41)34-13-10-21-6-8-22(18-33)9-7-21/h6-9,17,20,23H,1-5,10-16,19H2,(H,34,41)(H,35,40)(H2,42,43,44)/t23-/m0/s1.
What are the key properties of [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid?
[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid has a molecular weight of 651.63 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid is sourced from PubChem (CID 145433263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).