US9873709, Example 2-217

C33H36F3N9O2 — CID 117951040

IUPAC1-[4-[2-[4-[3-[[6-(dimethylamino)pyrimidin-4-yl]methyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C1=NC=NC(=C1)CC2CCN(C2)C(=O)C3=CC=C(C=C3)NC4=NN5C=CC=C(C5=N4)C6=CCN(CC6)C(=O)CCC(F)(F)F
InChIInChI=1S/C33H36F3N9O2/c1-42(2)28-19-26(37-21-38-28)18-22-10-15-44(20-22)31(47)24-5-7-25(8-6-24)39-32-40-30-27(4-3-14-45(30)41-32)23-11-16-43(17-12-23)29(46)9-13-33(34,35)36/h3-8,11,14,19,21-22H,9-10,12-13,15-18,20H2,1-2H3,(H,39,41)
InChIKeyNJDJOXDWALPIJI-UHFFFAOYSA-N
MW647.70 g/mol
LogP4.30
Rot. Bonds9

About US9873709, Example 2-217

US9873709, Example 2-217 (PubChem CID 117951040) has the molecular formula C33H36F3N9O2 and a molecular weight of 647.70 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-[[6-(dimethylamino)pyrimidin-4-yl]methyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound NameUS9873709, Example 2-217
PubChem CID117951040
Molecular FormulaC33H36F3N9O2
Molecular Weight647.70 g/mol
Exact Mass647.29
IUPAC Name1-[4-[2-[4-[3-[[6-(dimethylamino)pyrimidin-4-yl]methyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C1=NC=NC(=C1)CC2CCN(C2)C(=O)C3=CC=C(C=C3)NC4=NN5C=CC=C(C5=N4)C6=CCN(CC6)C(=O)CCC(F)(F)F
InChIInChI=1S/C33H36F3N9O2/c1-42(2)28-19-26(37-21-38-28)18-22-10-15-44(20-22)31(47)24-5-7-25(8-6-24)39-32-40-30-27(4-3-14-45(30)41-32)23-11-16-43(17-12-23)29(46)9-13-33(34,35)36/h3-8,11,14,19,21-22H,9-10,12-13,15-18,20H2,1-2H3,(H,39,41)
InChIKeyNJDJOXDWALPIJI-UHFFFAOYSA-N
XLogP4.30
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity1120

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of US9873709, Example 2-217?
The IUPAC name of US9873709, Example 2-217 (CID 117951040) is 1-[4-[2-[4-[3-[[6-(dimethylamino)pyrimidin-4-yl]methyl]pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for US9873709, Example 2-217?
The canonical SMILES for US9873709, Example 2-217 is CN(C)C1=NC=NC(=C1)CC2CCN(C2)C(=O)C3=CC=C(C=C3)NC4=NN5C=CC=C(C5=N4)C6=CCN(CC6)C(=O)CCC(F)(F)F.
What is the InChIKey of US9873709, Example 2-217?
The InChIKey is NJDJOXDWALPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O2/c1-42(2)28-19-26(37-21-38-28)18-22-10-15-44(20-22)31(47)24-5-7-25(8-6-24)39-32-40-30-27(4-3-14-45(30)41-32)23-11-16-43(17-12-23)29(46)9-13-33(34,35)36/h3-8,11,14,19,21-22H,9-10,12-13,15-18,20H2,1-2H3,(H,39,41).
What are the key properties of US9873709, Example 2-217?
US9873709, Example 2-217 has a molecular weight of 647.70 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US9873709, Example 2-217 is sourced from PubChem (CID 117951040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).