(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one

C19H22F5N5O — CID 170340003

IUPAC(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESN[C@H](c1cn2ncc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H22F5N5O/c20-18(21)3-1-11(2-4-18)16(25)13-9-29-15(27-13)6-10(8-26-29)5-12-7-14(19(22,23)24)28-17(12)30/h6,8-9,11-12,14,16H,1-5,7,25H2,(H,28,30)/t12-,14-,16-/m0/s1
InChIKeyKVHNFGISWBNMJQ-NOLJZWGESA-N
MW431.41 g/mol
LogP3.16
Rot. Bonds4

About (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one

(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 170340003) has the molecular formula C19H22F5N5O and a molecular weight of 431.41 g/mol. Its IUPAC name is (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID170340003
Molecular FormulaC19H22F5N5O
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Name(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESN[C@H](c1cn2ncc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H22F5N5O/c20-18(21)3-1-11(2-4-18)16(25)13-9-29-15(27-13)6-10(8-26-29)5-12-7-14(19(22,23)24)28-17(12)30/h6,8-9,11-12,14,16H,1-5,7,25H2,(H,28,30)/t12-,14-,16-/m0/s1
InChIKeyKVHNFGISWBNMJQ-NOLJZWGESA-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

Analyze (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (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) is (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is N[C@H](c1cn2ncc(C[C@H]3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is KVHNFGISWBNMJQ-NOLJZWGESA-N. The full InChI is InChI=1S/C19H22F5N5O/c20-18(21)3-1-11(2-4-18)16(25)13-9-29-15(27-13)6-10(8-26-29)5-12-7-14(19(22,23)24)28-17(12)30/h6,8-9,11-12,14,16H,1-5,7,25H2,(H,28,30)/t12-,14-,16-/m0/s1.
What are the key properties of (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-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 (3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 170340003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).