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

C28H29F2N7O3 — CID 168988590

IUPACN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3C2CCOCC2)C[C@@H]1N
InChIInChI=1S/C28H29F2N7O3/c1-16-14-35(15-21(16)31)26-18-13-32-36(17-9-11-40-12-10-17)24(18)7-5-22(26)33-28(39)23-6-8-25(38)37(34-23)27-19(29)3-2-4-20(27)30/h2-8,13,16-17,21H,9-12,14-15,31H2,1H3,(H,33,39)/t16-,21+/m1/s1
InChIKeyLQROJGFMTXPHKW-IERDGZPVSA-N
MW549.58 g/mol
LogP3.25
Rot. Bonds5

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

N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988590) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988590
Molecular FormulaC28H29F2N7O3
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC NameN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3C2CCOCC2)C[C@@H]1N
InChIInChI=1S/C28H29F2N7O3/c1-16-14-35(15-21(16)31)26-18-13-32-36(17-9-11-40-12-10-17)24(18)7-5-22(26)33-28(39)23-6-8-25(38)37(34-23)27-19(29)3-2-4-20(27)30/h2-8,13,16-17,21H,9-12,14-15,31H2,1H3,(H,33,39)/t16-,21+/m1/s1
InChIKeyLQROJGFMTXPHKW-IERDGZPVSA-N
XLogP3.25
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988590) is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is C[C@@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3C2CCOCC2)C[C@@H]1N.
What is the InChIKey of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is LQROJGFMTXPHKW-IERDGZPVSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c1-16-14-35(15-21(16)31)26-18-13-32-36(17-9-11-40-12-10-17)24(18)7-5-22(26)33-28(39)23-6-8-25(38)37(34-23)27-19(29)3-2-4-20(27)30/h2-8,13,16-17,21H,9-12,14-15,31H2,1H3,(H,33,39)/t16-,21+/m1/s1.
What are the key properties of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).