N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H27F2N7O3 — CID 168988615

IUPACN-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(C)n1ncc2c(N3C[C@@H]4NCCO[C@H]4C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C27H27F2N7O3/c1-15(2)35-22-8-6-19(25(16(22)12-31-35)34-13-21-23(14-34)39-11-10-30-21)32-27(38)20-7-9-24(37)36(33-20)26-17(28)4-3-5-18(26)29/h3-9,12,15,21,23,30H,10-11,13-14H2,1-2H3,(H,32,38)/t21-,23-/m0/s1
InChIKeyKFYPCOUQSMJIEJ-GMAHTHKFSA-N
MW535.56 g/mol
LogP2.87
Rot. Bonds5

About N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988615) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988615
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC NameN-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC(C)n1ncc2c(N3C[C@@H]4NCCO[C@H]4C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C27H27F2N7O3/c1-15(2)35-22-8-6-19(25(16(22)12-31-35)34-13-21-23(14-34)39-11-10-30-21)32-27(38)20-7-9-24(37)36(33-20)26-17(28)4-3-5-18(26)29/h3-9,12,15,21,23,30H,10-11,13-14H2,1-2H3,(H,32,38)/t21-,23-/m0/s1
InChIKeyKFYPCOUQSMJIEJ-GMAHTHKFSA-N
XLogP2.87
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide with MolForge

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Related Compounds

3-[5-(2-amino-6-fluoroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 117076191
US20250122174, Example 325
CID 168988148
US20250122174, Example 272
CID 168988151
US20250122174, Example 262
CID 168988209
US20250122174, Example 184
CID 168988222
US20250122174, Example 313
CID 168988236
US20250122174, Example 179
CID 168988251
US20250122174, Example 307
CID 168988264
US20250122174, Example 319
CID 168988272
US20250122174, Example 335
CID 168988279
US20250122174, Example 249
CID 168988293
US20250122174, Example 166
CID 168988300

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988615) is N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)n1ncc2c(N3C[C@@H]4NCCO[C@H]4C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.
What is the InChIKey of N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is KFYPCOUQSMJIEJ-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-15(2)35-22-8-6-19(25(16(22)12-31-35)34-13-21-23(14-34)39-11-10-30-21)32-27(38)20-7-9-24(37)36(33-20)26-17(28)4-3-5-18(26)29/h3-9,12,15,21,23,30H,10-11,13-14H2,1-2H3,(H,32,38)/t21-,23-/m0/s1.
What are the key properties of N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).