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ANVQATYGFSOXND-UHFFFAOYSA-N

C31H28F3N5O2 — CID 66586817

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-piperidin-1-yl-2-(pyridine-2-carbonylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2ccccn2)c1
InChIInChI=1S/C31H28F3N5O2/c32-31(33,34)23-8-6-7-21(17-23)20-37-29(40)22-12-14-36-28(18-22)25-19-24(39-15-4-1-5-16-39)10-11-26(25)38-30(41)27-9-2-3-13-35-27/h2-3,6-14,17-19H,1,4-5,15-16,20H2,(H,37,40)(H,38,41)
InChIKeyANVQATYGFSOXND-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.34
Rot. Bonds7

About ANVQATYGFSOXND-UHFFFAOYSA-N

ANVQATYGFSOXND-UHFFFAOYSA-N (PubChem CID 66586817) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-[5-piperidin-1-yl-2-(pyridine-2-carbonylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameANVQATYGFSOXND-UHFFFAOYSA-N
PubChem CID66586817
Molecular FormulaC31H28F3N5O2
Molecular Weight559.59 g/mol
Exact Mass559.22
IUPAC Name2-[5-piperidin-1-yl-2-(pyridine-2-carbonylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2ccccn2)c1
InChIInChI=1S/C31H28F3N5O2/c32-31(33,34)23-8-6-7-21(17-23)20-37-29(40)22-12-14-36-28(18-22)25-19-24(39-15-4-1-5-16-39)10-11-26(25)38-30(41)27-9-2-3-13-35-27/h2-3,6-14,17-19H,1,4-5,15-16,20H2,(H,37,40)(H,38,41)
InChIKeyANVQATYGFSOXND-UHFFFAOYSA-N
XLogP6.34
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ANVQATYGFSOXND-UHFFFAOYSA-N?
The IUPAC name of ANVQATYGFSOXND-UHFFFAOYSA-N (CID 66586817) is 2-[5-piperidin-1-yl-2-(pyridine-2-carbonylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for ANVQATYGFSOXND-UHFFFAOYSA-N?
The canonical SMILES for ANVQATYGFSOXND-UHFFFAOYSA-N is O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2ccccn2)c1.
What is the InChIKey of ANVQATYGFSOXND-UHFFFAOYSA-N?
The InChIKey is ANVQATYGFSOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c32-31(33,34)23-8-6-7-21(17-23)20-37-29(40)22-12-14-36-28(18-22)25-19-24(39-15-4-1-5-16-39)10-11-26(25)38-30(41)27-9-2-3-13-35-27/h2-3,6-14,17-19H,1,4-5,15-16,20H2,(H,37,40)(H,38,41).
What are the key properties of ANVQATYGFSOXND-UHFFFAOYSA-N?
ANVQATYGFSOXND-UHFFFAOYSA-N has a molecular weight of 559.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ANVQATYGFSOXND-UHFFFAOYSA-N is sourced from PubChem (CID 66586817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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