6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H19F3N6O2 — CID 118195113

IUPAC6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNC12CC1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc1-c1cncnc1)C2
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)33-17-3-1-16(2-4-17)30-20(32)13-5-18(14-7-27-12-28-8-14)19(29-9-13)31-10-15-6-21(15,26)11-31/h1-5,7-9,12,15H,6,10-11,26H2,(H,30,32)
InChIKeyCIDAJARBKHABRA-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.23
Rot. Bonds5

About 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195113) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195113
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNC12CC1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc1-c1cncnc1)C2
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)33-17-3-1-16(2-4-17)30-20(32)13-5-18(14-7-27-12-28-8-14)19(29-9-13)31-10-15-6-21(15,26)11-31/h1-5,7-9,12,15H,6,10-11,26H2,(H,30,32)
InChIKeyCIDAJARBKHABRA-UHFFFAOYSA-N
XLogP3.23
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195113) is 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is NC12CC1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc1-c1cncnc1)C2.
What is the InChIKey of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is CIDAJARBKHABRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c23-22(24,25)33-17-3-1-16(2-4-17)30-20(32)13-5-18(14-7-27-12-28-8-14)19(29-9-13)31-10-15-6-21(15,26)11-31/h1-5,7-9,12,15H,6,10-11,26H2,(H,30,32).
What are the key properties of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).