3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide

C29H33F5N6O3 — CID 166499877

IUPAC3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
SMILESNC(=O)c1c(CC2CC2)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H33F5N6O3/c30-28(31)8-5-16(6-9-28)23(26-24(27(35)42)19(39-43-26)11-15-1-2-15)20-14-40-21(37-20)12-18(13-36-40)25(17-3-4-17)38-22(41)7-10-29(32,33)34/h12-17,23,25H,1-11H2,(H2,35,42)(H,38,41)/t23-,25+/m0/s1
InChIKeyMYVUSSDFFKDVFB-UKILVPOCSA-N
MW608.61 g/mol
LogP5.64
Rot. Bonds11

About 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide

3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide (PubChem CID 166499877) has the molecular formula C29H33F5N6O3 and a molecular weight of 608.61 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
PubChem CID166499877
Molecular FormulaC29H33F5N6O3
Molecular Weight608.61 g/mol
Exact Mass608.25
IUPAC Name3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
SMILESNC(=O)c1c(CC2CC2)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H33F5N6O3/c30-28(31)8-5-16(6-9-28)23(26-24(27(35)42)19(39-43-26)11-15-1-2-15)20-14-40-21(37-20)12-18(13-36-40)25(17-3-4-17)38-22(41)7-10-29(32,33)34/h12-17,23,25H,1-11H2,(H2,35,42)(H,38,41)/t23-,25+/m0/s1
InChIKeyMYVUSSDFFKDVFB-UKILVPOCSA-N
XLogP5.64
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide (CID 166499877) is 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide is NC(=O)c1c(CC2CC2)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is MYVUSSDFFKDVFB-UKILVPOCSA-N. The full InChI is InChI=1S/C29H33F5N6O3/c30-28(31)8-5-16(6-9-28)23(26-24(27(35)42)19(39-43-26)11-15-1-2-15)20-14-40-21(37-20)12-18(13-36-40)25(17-3-4-17)38-22(41)7-10-29(32,33)34/h12-17,23,25H,1-11H2,(H2,35,42)(H,38,41)/t23-,25+/m0/s1.
What are the key properties of 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?
3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 608.61 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 166499877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).