2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide

C19H22F7N5O — CID 164525035

IUPAC2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide
SMILESN[C@H](c1cn2ncc(C(CC(F)F)C(=O)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H22F7N5O/c20-14(21)6-12(17(32)28-9-19(24,25)26)11-5-15-30-13(8-31(15)29-7-11)16(27)10-1-3-18(22,23)4-2-10/h5,7-8,10,12,14,16H,1-4,6,9,27H2,(H,28,32)/t12?,16-/m0/s1
InChIKeyQUJRHRMIPYPWKH-INSVYWFGSA-N
MW469.41 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide

2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 164525035) has the molecular formula C19H22F7N5O and a molecular weight of 469.41 g/mol. Its IUPAC name is 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID164525035
Molecular FormulaC19H22F7N5O
Molecular Weight469.41 g/mol
Exact Mass469.17
IUPAC Name2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide
SMILESN[C@H](c1cn2ncc(C(CC(F)F)C(=O)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H22F7N5O/c20-14(21)6-12(17(32)28-9-19(24,25)26)11-5-15-30-13(8-31(15)29-7-11)16(27)10-1-3-18(22,23)4-2-10/h5,7-8,10,12,14,16H,1-4,6,9,27H2,(H,28,32)/t12?,16-/m0/s1
InChIKeyQUJRHRMIPYPWKH-INSVYWFGSA-N
XLogP3.97
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide (CID 164525035) is 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide is N[C@H](c1cn2ncc(C(CC(F)F)C(=O)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is QUJRHRMIPYPWKH-INSVYWFGSA-N. The full InChI is InChI=1S/C19H22F7N5O/c20-14(21)6-12(17(32)28-9-19(24,25)26)11-5-15-30-13(8-31(15)29-7-11)16(27)10-1-3-18(22,23)4-2-10/h5,7-8,10,12,14,16H,1-4,6,9,27H2,(H,28,32)/t12?,16-/m0/s1.
What are the key properties of 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide?
2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 469.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 164525035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).