2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid

About 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid

2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid (PubChem CID 159020494) has the molecular formula C31H38F3N7O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name	2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid
PubChem CID	159020494
Molecular Formula	C31H38F3N7O4
Molecular Weight	629.68 g/mol
Exact Mass	629.29
IUPAC Name	2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid
SMILES	N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCNC(=O)NCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1
InChI	InChI=1S/C31H38F3N7O4/c32-31(33,34)29-38-26(40-16-12-22(13-17-40)5-2-14-36-30(45)37-20-28(43)44)18-27(39-29)41-15-3-6-24(41)25(42)7-1-4-21-8-10-23(19-35)11-9-21/h8-11,18,22,24H,1-7,12-17,20H2,(H,43,44)(H2,36,37,45)/t24-/m0/s1
InChIKey	JTPYWUPSBSHNMT-DEOSSOPVSA-N
XLogP	4.31
TPSA	151.55 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid?

The IUPAC name of 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid (CID 159020494) is 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid.

What is the SMILES notation for 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid?

The canonical SMILES for 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid is N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCNC(=O)NCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.

What is the InChIKey of 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid?

The InChIKey is JTPYWUPSBSHNMT-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38F3N7O4/c32-31(33,34)29-38-26(40-16-12-22(13-17-40)5-2-14-36-30(45)37-20-28(43)44)18-27(39-29)41-15-3-6-24(41)25(42)7-1-4-21-8-10-23(19-35)11-9-21/h8-11,18,22,24H,1-7,12-17,20H2,(H,43,44)(H2,36,37,45)/t24-/m0/s1.

What are the key properties of 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid?

2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid has a molecular weight of 629.68 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid is sourced from PubChem (CID 159020494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).