[(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

C20H22F5N5O3 — CID 170339530

IUPAC[(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
SMILESO=C(O)N[C@H](c1cn2nc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F5N5O3/c21-19(22)5-3-10(4-6-19)16(28-18(32)33)13-9-30-15(26-13)2-1-12(29-30)7-11-8-14(20(23,24)25)27-17(11)31/h1-2,9-11,14,16,28H,3-8H2,(H,27,31)(H,32,33)/t11-,14-,16-/m0/s1
InChIKeyFJVRJBDVKQXGLE-PJODQICGSA-N
MW475.42 g/mol
LogP3.47
Rot. Bonds5

About [(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

[(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 (PubChem CID 170339530) has the molecular formula C20H22F5N5O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170339530
Molecular FormulaC20H22F5N5O3
Molecular Weight475.42 g/mol
Exact Mass475.16
IUPAC Name[(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
SMILESO=C(O)N[C@H](c1cn2nc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F5N5O3/c21-19(22)5-3-10(4-6-19)16(28-18(32)33)13-9-30-15(26-13)2-1-12(29-30)7-11-8-14(20(23,24)25)27-17(11)31/h1-2,9-11,14,16,28H,3-8H2,(H,27,31)(H,32,33)/t11-,14-,16-/m0/s1
InChIKeyFJVRJBDVKQXGLE-PJODQICGSA-N
XLogP3.47
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)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 [(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?
The InChIKey is FJVRJBDVKQXGLE-PJODQICGSA-N. The full InChI is InChI=1S/C20H22F5N5O3/c21-19(22)5-3-10(4-6-19)16(28-18(32)33)13-9-30-15(26-13)2-1-12(29-30)7-11-8-14(20(23,24)25)27-17(11)31/h1-2,9-11,14,16,28H,3-8H2,(H,27,31)(H,32,33)/t11-,14-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 475.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170339530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).