4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid

C31H38FN5O3 — CID 69325761

IUPAC4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid
SMILESCN(C[C@@H](CCN1CC(N2CCN(C(=O)O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C31H38FN5O3/c1-34(30(38)29-17-22(18-33)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(32)9-7-23)10-11-35-20-27(21-35)36-12-14-37(15-13-36)31(39)40/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3,(H,39,40)/t25-/m1/s1
InChIKeyCIJWYGROVBHDBW-RUZDIDTESA-N
MW547.68 g/mol
LogP3.80
Rot. Bonds8

About 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid

4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid (PubChem CID 69325761) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid
PubChem CID69325761
Molecular FormulaC31H38FN5O3
Molecular Weight547.68 g/mol
Exact Mass547.30
IUPAC Name4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid
SMILESCN(C[C@@H](CCN1CC(N2CCN(C(=O)O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C31H38FN5O3/c1-34(30(38)29-17-22(18-33)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(32)9-7-23)10-11-35-20-27(21-35)36-12-14-37(15-13-36)31(39)40/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3,(H,39,40)/t25-/m1/s1
InChIKeyCIJWYGROVBHDBW-RUZDIDTESA-N
XLogP3.80
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid (CID 69325761) is 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid is CN(C[C@@H](CCN1CC(N2CCN(C(=O)O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.
What is the InChIKey of 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid?
The InChIKey is CIJWYGROVBHDBW-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-34(30(38)29-17-22(18-33)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(32)9-7-23)10-11-35-20-27(21-35)36-12-14-37(15-13-36)31(39)40/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3,(H,39,40)/t25-/m1/s1.
What are the key properties of 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid?
4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid has a molecular weight of 547.68 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69325761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).