(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one

C19H22F5N5O — CID 170339846

IUPAC(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESN[C@H](c1cn2nc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H22F5N5O/c20-18(21)5-3-10(4-6-18)16(25)13-9-29-15(26-13)2-1-12(28-29)7-11-8-14(19(22,23)24)27-17(11)30/h1-2,9-11,14,16H,3-8,25H2,(H,27,30)/t11-,14-,16-/m0/s1
InChIKeyXCWKRNOSMUDULC-PJODQICGSA-N
MW431.41 g/mol
LogP3.16
Rot. Bonds4

About (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one

(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 170339846) has the molecular formula C19H22F5N5O and a molecular weight of 431.41 g/mol. Its IUPAC name is (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID170339846
Molecular FormulaC19H22F5N5O
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Name(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESN[C@H](c1cn2nc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H22F5N5O/c20-18(21)5-3-10(4-6-18)16(25)13-9-29-15(26-13)2-1-12(28-29)7-11-8-14(19(22,23)24)27-17(11)30/h1-2,9-11,14,16H,3-8,25H2,(H,27,30)/t11-,14-,16-/m0/s1
InChIKeyXCWKRNOSMUDULC-PJODQICGSA-N
XLogP3.16
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
CID 170340615
[(S)-(4,4-difluorocyclohexyl)-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamic acid
CID 170339530
3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
CID 170339512
(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
CID 170340003
(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
CID 170339692
[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methanol
CID 170403901
[2,2-dicyclopropyl-1-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]carbamic acid
CID 170340258
(5R)-3-[[2-[(R)-amino-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
CID 170340328
N-[2,2-dicyclopropyl-1-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 170340399
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide
CID 170339848
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
CID 170340291
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 170339968

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one (CID 170339846) is (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is N[C@H](c1cn2nc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is XCWKRNOSMUDULC-PJODQICGSA-N. The full InChI is InChI=1S/C19H22F5N5O/c20-18(21)5-3-10(4-6-18)16(25)13-9-29-15(26-13)2-1-12(28-29)7-11-8-14(19(22,23)24)27-17(11)30/h1-2,9-11,14,16H,3-8,25H2,(H,27,30)/t11-,14-,16-/m0/s1.
What are the key properties of (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 431.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 170339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).