N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C29H29F2N7O3 — CID 168988151

IUPACN-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESN[C@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@@H]2CCCOC2)CC12CC2
InChIInChI=1S/C29H29F2N7O3/c30-19-4-1-5-20(31)27(19)38-25(39)9-7-22(35-38)28(40)34-21-6-8-23-18(13-33-37(23)17-3-2-12-41-15-17)26(21)36-14-24(32)29(16-36)10-11-29/h1,4-9,13,17,24H,2-3,10-12,14-16,32H2,(H,34,40)/t17-,24+/m1/s1
InChIKeyOCNOJJKVVWQCDH-OSPHWJPCSA-N
MW561.59 g/mol
LogP3.39
Rot. Bonds5

About N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988151) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988151
Molecular FormulaC29H29F2N7O3
Molecular Weight561.59 g/mol
Exact Mass561.23
IUPAC NameN-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESN[C@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@@H]2CCCOC2)CC12CC2
InChIInChI=1S/C29H29F2N7O3/c30-19-4-1-5-20(31)27(19)38-25(39)9-7-22(35-38)28(40)34-21-6-8-23-18(13-33-37(23)17-3-2-12-41-15-17)26(21)36-14-24(32)29(16-36)10-11-29/h1,4-9,13,17,24H,2-3,10-12,14-16,32H2,(H,34,40)/t17-,24+/m1/s1
InChIKeyOCNOJJKVVWQCDH-OSPHWJPCSA-N
XLogP3.39
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988151) is N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is N[C@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@@H]2CCCOC2)CC12CC2.
What is the InChIKey of N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is OCNOJJKVVWQCDH-OSPHWJPCSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c30-19-4-1-5-20(31)27(19)38-25(39)9-7-22(35-38)28(40)34-21-6-8-23-18(13-33-37(23)17-3-2-12-41-15-17)26(21)36-14-24(32)29(16-36)10-11-29/h1,4-9,13,17,24H,2-3,10-12,14-16,32H2,(H,34,40)/t17-,24+/m1/s1.
What are the key properties of N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).