N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H27F2N7O2 — CID 168988279

IUPACN-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC1(C)CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3nn(C4CC4)cc23)C[C@H]1N
InChIInChI=1S/C27H27F2N7O2/c1-27(2)14-34(13-22(27)30)24-16-12-35(15-6-7-15)32-19(16)8-9-20(24)31-26(38)21-10-11-23(37)36(33-21)25-17(28)4-3-5-18(25)29/h3-5,8-12,15,22H,6-7,13-14,30H2,1-2H3,(H,31,38)/t22-/m1/s1
InChIKeyPIKOQDFGSQMZNL-JOCHJYFZSA-N
MW519.56 g/mol
LogP3.62
Rot. Bonds5

About N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988279) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988279
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC NameN-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC1(C)CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3nn(C4CC4)cc23)C[C@H]1N
InChIInChI=1S/C27H27F2N7O2/c1-27(2)14-34(13-22(27)30)24-16-12-35(15-6-7-15)32-19(16)8-9-20(24)31-26(38)21-10-11-23(37)36(33-21)25-17(28)4-3-5-18(25)29/h3-5,8-12,15,22H,6-7,13-14,30H2,1-2H3,(H,31,38)/t22-/m1/s1
InChIKeyPIKOQDFGSQMZNL-JOCHJYFZSA-N
XLogP3.62
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988279) is N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC1(C)CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3nn(C4CC4)cc23)C[C@H]1N.
What is the InChIKey of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is PIKOQDFGSQMZNL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c1-27(2)14-34(13-22(27)30)24-16-12-35(15-6-7-15)32-19(16)8-9-20(24)31-26(38)21-10-11-23(37)36(33-21)25-17(28)4-3-5-18(25)29/h3-5,8-12,15,22H,6-7,13-14,30H2,1-2H3,(H,31,38)/t22-/m1/s1.
What are the key properties of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-cyclopropylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).