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

C23H25F3N6O3 — CID 90654054

IUPAC3-[[6-[(1R)-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-/m1/s1
InChIKeyDMIMBEUUHWOCBQ-LJQANCHMSA-N
MW490.49 g/mol
LogP4.08
Rot. Bonds10

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

3-[[6-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 90654054) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[[6-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID90654054
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name3-[[6-[(1R)-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-/m1/s1
InChIKeyDMIMBEUUHWOCBQ-LJQANCHMSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1R)-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-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid (CID 90654054) is 3-[[6-[(1R)-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-[(1R)-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-[(1R)-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-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is DMIMBEUUHWOCBQ-LJQANCHMSA-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-/m1/s1.
What are the key properties of 3-[[6-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[(1R)-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-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90654054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).