N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C20H19F6N5O5 — CID 127021818

IUPACN-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1[C@H]2CN(c3ncccn3)C[C@@H]12)Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O.2C2HF3O2/c22-15(20-11-3-1-4-17-8-11)7-12-13-9-21(10-14(12)13)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h1-6,8,12-14H,7,9-10H2,(H,20,22);2*(H,6,7)/t12?,13-,14+;;
InChIKeyXZUDRMOKZYIMTD-LCAGCARQSA-N
MW523.39 g/mol
LogP2.85
Rot. Bonds4

About N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021818) has the molecular formula C20H19F6N5O5 and a molecular weight of 523.39 g/mol. Its IUPAC name is N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021818
Molecular FormulaC20H19F6N5O5
Molecular Weight523.39 g/mol
Exact Mass523.13
IUPAC NameN-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1[C@H]2CN(c3ncccn3)C[C@@H]12)Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O.2C2HF3O2/c22-15(20-11-3-1-4-17-8-11)7-12-13-9-21(10-14(12)13)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h1-6,8,12-14H,7,9-10H2,(H,20,22);2*(H,6,7)/t12?,13-,14+;;
InChIKeyXZUDRMOKZYIMTD-LCAGCARQSA-N
XLogP2.85
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 127021818) is N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(CC1[C@H]2CN(c3ncccn3)C[C@@H]12)Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XZUDRMOKZYIMTD-LCAGCARQSA-N. The full InChI is InChI=1S/C16H17N5O.2C2HF3O2/c22-15(20-11-3-1-4-17-8-11)7-12-13-9-21(10-14(12)13)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h1-6,8,12-14H,7,9-10H2,(H,20,22);2*(H,6,7)/t12?,13-,14+;;.
What are the key properties of N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).