N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide

C22H24F3N7O — CID 134505778

IUPACN-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide
SMILESCC(=O)NC1CN(c2cc(-c3cnc(N)c(C(F)(F)F)c3)nc(N3CC4CC3C4)n2)[C@H]2C[C@H]12
InChIInChI=1S/C22H24F3N7O/c1-10(33)28-17-9-32(18-5-14(17)18)19-6-16(12-4-15(22(23,24)25)20(26)27-7-12)29-21(30-19)31-8-11-2-13(31)3-11/h4,6-7,11,13-14,17-18H,2-3,5,8-9H2,1H3,(H2,26,27)(H,28,33)/t11?,13?,14-,17?,18+/m1/s1
InChIKeyXRDSTVXWCFQNGJ-HRMDVKOOSA-N
MW459.48 g/mol
LogP2.45
Rot. Bonds4

About N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide

N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide (PubChem CID 134505778) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide
PubChem CID134505778
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC NameN-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide
SMILESCC(=O)NC1CN(c2cc(-c3cnc(N)c(C(F)(F)F)c3)nc(N3CC4CC3C4)n2)[C@H]2C[C@H]12
InChIInChI=1S/C22H24F3N7O/c1-10(33)28-17-9-32(18-5-14(17)18)19-6-16(12-4-15(22(23,24)25)20(26)27-7-12)29-21(30-19)31-8-11-2-13(31)3-11/h4,6-7,11,13-14,17-18H,2-3,5,8-9H2,1H3,(H2,26,27)(H,28,33)/t11?,13?,14-,17?,18+/m1/s1
InChIKeyXRDSTVXWCFQNGJ-HRMDVKOOSA-N
XLogP2.45
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide?
The IUPAC name of N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide (CID 134505778) is N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide.
What is the SMILES notation for N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide?
The canonical SMILES for N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide is CC(=O)NC1CN(c2cc(-c3cnc(N)c(C(F)(F)F)c3)nc(N3CC4CC3C4)n2)[C@H]2C[C@H]12.
What is the InChIKey of N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide?
The InChIKey is XRDSTVXWCFQNGJ-HRMDVKOOSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-10(33)28-17-9-32(18-5-14(17)18)19-6-16(12-4-15(22(23,24)25)20(26)27-7-12)29-21(30-19)31-8-11-2-13(31)3-11/h4,6-7,11,13-14,17-18H,2-3,5,8-9H2,1H3,(H2,26,27)(H,28,33)/t11?,13?,14-,17?,18+/m1/s1.
What are the key properties of N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide?
N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide has a molecular weight of 459.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-2-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2-azabicyclo[3.1.0]hexan-4-yl]acetamide is sourced from PubChem (CID 134505778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).