1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid

C30H29FN6O3 — CID 171743805

IUPAC1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(-n4cccn4)cc3)n2)CC1
InChIInChI=1S/C30H29FN6O3/c31-22-6-2-19(3-7-22)25-17-26(25)32-18-23-16-27(29(38)36-14-10-21(11-15-36)30(39)40)35-28(34-23)20-4-8-24(9-5-20)37-13-1-12-33-37/h1-9,12-13,16,21,25-26,32H,10-11,14-15,17-18H2,(H,39,40)/t25-,26+/m0/s1
InChIKeyIJDBBQJSKITBQZ-IZZNHLLZSA-N
MW540.60 g/mol
LogP4.05
Rot. Bonds8

About 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid

1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 171743805) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid
PubChem CID171743805
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(-n4cccn4)cc3)n2)CC1
InChIInChI=1S/C30H29FN6O3/c31-22-6-2-19(3-7-22)25-17-26(25)32-18-23-16-27(29(38)36-14-10-21(11-15-36)30(39)40)35-28(34-23)20-4-8-24(9-5-20)37-13-1-12-33-37/h1-9,12-13,16,21,25-26,32H,10-11,14-15,17-18H2,(H,39,40)/t25-,26+/m0/s1
InChIKeyIJDBBQJSKITBQZ-IZZNHLLZSA-N
XLogP4.05
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid (CID 171743805) is 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(-n4cccn4)cc3)n2)CC1.
What is the InChIKey of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is IJDBBQJSKITBQZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H29FN6O3/c31-22-6-2-19(3-7-22)25-17-26(25)32-18-23-16-27(29(38)36-14-10-21(11-15-36)30(39)40)35-28(34-23)20-4-8-24(9-5-20)37-13-1-12-33-37/h1-9,12-13,16,21,25-26,32H,10-11,14-15,17-18H2,(H,39,40)/t25-,26+/m0/s1.
What are the key properties of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?
1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 540.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171743805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).