3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid

C23H25F3N6O3 — CID 90654055

IUPAC3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C23H25F3N6O3/c1-14(2)9-19(18-5-3-15(10-28-18)22(35)27-8-7-21(33)34)31-17-4-6-20(29-12-17)32-13-16(11-30-32)23(24,25)26/h3-6,10-14,19,31H,7-9H2,1-2H3,(H,27,35)(H,33,34)/t19-/m0/s1
InChIKeyDMIMBEUUHWOCBQ-IBGZPJMESA-N
MW490.49 g/mol
LogP4.08
Rot. Bonds10

About 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 90654055) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID90654055
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C23H25F3N6O3/c1-14(2)9-19(18-5-3-15(10-28-18)22(35)27-8-7-21(33)34)31-17-4-6-20(29-12-17)32-13-16(11-30-32)23(24,25)26/h3-6,10-14,19,31H,7-9H2,1-2H3,(H,27,35)(H,33,34)/t19-/m0/s1
InChIKeyDMIMBEUUHWOCBQ-IBGZPJMESA-N
XLogP4.08
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 157229017
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]pyridine-3-carboxamide
CID 141333563
3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 67980736
3-[[4-[4,4,4-trifluoro-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 57391686
3-[[4-[3-methyl-1-(quinolin-3-ylamino)butyl]benzoyl]amino]propanoic acid
CID 71243807
3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224352
3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
CID 67489699
3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389684
3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid
CID 68513749
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
3-[[6-[[3-methyl-1-(4-pyridin-3-ylphenyl)butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389522

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid (CID 90654055) is 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid is CC(C)C[C@H](Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cn1.
What is the InChIKey of 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is DMIMBEUUHWOCBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-14(2)9-19(18-5-3-15(10-28-18)22(35)27-8-7-21(33)34)31-17-4-6-20(29-12-17)32-13-16(11-30-32)23(24,25)26/h3-6,10-14,19,31H,7-9H2,1-2H3,(H,27,35)(H,33,34)/t19-/m0/s1.
What are the key properties of 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 490.49 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90654055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).