4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid

C16H12F3N5O2 — CID 135368702

IUPAC4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid
SMILESO=C(O)CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIInChI=1S/C16H12F3N5O2/c17-16(18,19)12(7-13(25)26)23-15-10-3-6-21-8-11(10)22-14(24-15)9-1-4-20-5-2-9/h1-6,8,12H,7H2,(H,25,26)(H,22,23,24)
InChIKeyQFNNCKXRUFCTPO-UHFFFAOYSA-N
MW363.30 g/mol
LogP2.90
Rot. Bonds5

About 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid

4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 135368702) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID135368702
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid
SMILESO=C(O)CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIInChI=1S/C16H12F3N5O2/c17-16(18,19)12(7-13(25)26)23-15-10-3-6-21-8-11(10)22-14(24-15)9-1-4-20-5-2-9/h1-6,8,12H,7H2,(H,25,26)(H,22,23,24)
InChIKeyQFNNCKXRUFCTPO-UHFFFAOYSA-N
XLogP2.90
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid (CID 135368702) is 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid is O=C(O)CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is QFNNCKXRUFCTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c17-16(18,19)12(7-13(25)26)23-15-10-3-6-21-8-11(10)22-14(24-15)9-1-4-20-5-2-9/h1-6,8,12H,7H2,(H,25,26)(H,22,23,24).
What are the key properties of 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 363.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 135368702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).