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

C25H29F5N6O4 — CID 157031518

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCC(C)c1ocnc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H29F5N6O4/c1-13(2)21-20(31-12-40-21)23(39)35-19(14-3-6-24(26,27)7-4-14)16-11-36-17(33-16)9-15(10-32-36)22(38)34-18(37)5-8-25(28,29)30/h9-14,19,22,38H,3-8H2,1-2H3,(H,34,37)(H,35,39)/t19-,22+/m0/s1
InChIKeyFZANBOPIMFNKAJ-SIKLNZKXSA-N
MW572.54 g/mol
LogP4.59
Rot. Bonds9

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 157031518) has the molecular formula C25H29F5N6O4 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID157031518
Molecular FormulaC25H29F5N6O4
Molecular Weight572.54 g/mol
Exact Mass572.22
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCC(C)c1ocnc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H29F5N6O4/c1-13(2)21-20(31-12-40-21)23(39)35-19(14-3-6-24(26,27)7-4-14)16-11-36-17(33-16)9-15(10-32-36)22(38)34-18(37)5-8-25(28,29)30/h9-14,19,22,38H,3-8H2,1-2H3,(H,34,37)(H,35,39)/t19-,22+/m0/s1
InChIKeyFZANBOPIMFNKAJ-SIKLNZKXSA-N
XLogP4.59
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide (CID 157031518) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide is CC(C)c1ocnc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is FZANBOPIMFNKAJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29F5N6O4/c1-13(2)21-20(31-12-40-21)23(39)35-19(14-3-6-24(26,27)7-4-14)16-11-36-17(33-16)9-15(10-32-36)22(38)34-18(37)5-8-25(28,29)30/h9-14,19,22,38H,3-8H2,1-2H3,(H,34,37)(H,35,39)/t19-,22+/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 572.54 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 157031518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).