N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)

C27H22F11N7O4 — CID 89158608

IUPACN-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F5N7.2C2HF3O2/c24-16-2-1-3-17(25)21(16)18-5-4-15-9-31-22(35(15)33-18)32-19-10-30-7-6-20(19)34-11-13(23(26,27)28)8-14(29)12-34;2*3-2(4,5)1(6)7/h1-7,9-10,13-14H,8,11-12,29H2,(H,31,32);2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyXFSUBQYIRXGHNV-WICJZZOFSA-N
MW717.50 g/mol
LogP5.80
Rot. Bonds4

About N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)

N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89158608) has the molecular formula C27H22F11N7O4 and a molecular weight of 717.50 g/mol. Its IUPAC name is N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID89158608
Molecular FormulaC27H22F11N7O4
Molecular Weight717.50 g/mol
Exact Mass717.16
IUPAC NameN-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F5N7.2C2HF3O2/c24-16-2-1-3-17(25)21(16)18-5-4-15-9-31-22(35(15)33-18)32-19-10-30-7-6-20(19)34-11-13(23(26,27)28)8-14(29)12-34;2*3-2(4,5)1(6)7/h1-7,9-10,13-14H,8,11-12,29H2,(H,31,32);2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyXFSUBQYIRXGHNV-WICJZZOFSA-N
XLogP5.80
TPSA158.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.50
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid) (CID 89158608) is N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid) is N[C@@H]1C[C@H](C(F)(F)F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XFSUBQYIRXGHNV-WICJZZOFSA-N. The full InChI is InChI=1S/C23H20F5N7.2C2HF3O2/c24-16-2-1-3-17(25)21(16)18-5-4-15-9-31-22(35(15)33-18)32-19-10-30-7-6-20(19)34-11-13(23(26,27)28)8-14(29)12-34;2*3-2(4,5)1(6)7/h1-7,9-10,13-14H,8,11-12,29H2,(H,31,32);2*(H,6,7)/t13-,14+;;/m0../s1.
What are the key properties of N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)?
N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 717.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89158608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).