(4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one

C18H21F5N6O — CID 154642658

IUPAC(4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one
SMILESN[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H21F5N6O/c19-17(20)3-1-11(2-4-17)15(24)12-8-29-14(26-12)5-10(6-25-29)7-28-9-13(18(21,22)23)27-16(28)30/h5-6,8,11,13,15H,1-4,7,9,24H2,(H,27,30)/t13-,15-/m0/s1
InChIKeyCWIMWRAQWYWNCB-ZFWWWQNUSA-N
MW432.40 g/mol
LogP3.01
Rot. Bonds4

About (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one

(4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one (PubChem CID 154642658) has the molecular formula C18H21F5N6O and a molecular weight of 432.40 g/mol. Its IUPAC name is (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one
PubChem CID154642658
Molecular FormulaC18H21F5N6O
Molecular Weight432.40 g/mol
Exact Mass432.17
IUPAC Name(4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one
SMILESN[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H21F5N6O/c19-17(20)3-1-11(2-4-17)15(24)12-8-29-14(26-12)5-10(6-25-29)7-28-9-13(18(21,22)23)27-16(28)30/h5-6,8,11,13,15H,1-4,7,9,24H2,(H,27,30)/t13-,15-/m0/s1
InChIKeyCWIMWRAQWYWNCB-ZFWWWQNUSA-N
XLogP3.01
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one?
The IUPAC name of (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one (CID 154642658) is (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one.
What is the SMILES notation for (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one?
The canonical SMILES for (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one is N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one?
The InChIKey is CWIMWRAQWYWNCB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H21F5N6O/c19-17(20)3-1-11(2-4-17)15(24)12-8-29-14(26-12)5-10(6-25-29)7-28-9-13(18(21,22)23)27-16(28)30/h5-6,8,11,13,15H,1-4,7,9,24H2,(H,27,30)/t13-,15-/m0/s1.
What are the key properties of (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one?
(4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one has a molecular weight of 432.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4-(trifluoromethyl)imidazolidin-2-one is sourced from PubChem (CID 154642658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).