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

C27H27F2N7O3 — CID 168988209

IUPACN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-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)ccc3c2cnn3[C@@H]2CCOC2)C[C@@H]1N
InChIInChI=1S/C27H27F2N7O3/c1-15-12-34(13-20(15)30)25-17-11-31-35(16-9-10-39-14-16)23(17)7-5-21(25)32-27(38)22-6-8-24(37)36(33-22)26-18(28)3-2-4-19(26)29/h2-8,11,15-16,20H,9-10,12-14,30H2,1H3,(H,32,38)/t15-,16-,20+/m1/s1
InChIKeyODQNTAOESSRRTB-QINHECLXSA-N
MW535.56 g/mol
LogP2.86
Rot. Bonds5

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

N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988209) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-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-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988209
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC NameN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-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)ccc3c2cnn3[C@@H]2CCOC2)C[C@@H]1N
InChIInChI=1S/C27H27F2N7O3/c1-15-12-34(13-20(15)30)25-17-11-31-35(16-9-10-39-14-16)23(17)7-5-21(25)32-27(38)22-6-8-24(37)36(33-22)26-18(28)3-2-4-19(26)29/h2-8,11,15-16,20H,9-10,12-14,30H2,1H3,(H,32,38)/t15-,16-,20+/m1/s1
InChIKeyODQNTAOESSRRTB-QINHECLXSA-N
XLogP2.86
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-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-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-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-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988209) is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-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-[(3R)-oxolan-3-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-[(3R)-oxolan-3-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)ccc3c2cnn3[C@@H]2CCOC2)C[C@@H]1N.
What is the InChIKey of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is ODQNTAOESSRRTB-QINHECLXSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-15-12-34(13-20(15)30)25-17-11-31-35(16-9-10-39-14-16)23(17)7-5-21(25)32-27(38)22-6-8-24(37)36(33-22)26-18(28)3-2-4-19(26)29/h2-8,11,15-16,20H,9-10,12-14,30H2,1H3,(H,32,38)/t15-,16-,20+/m1/s1.
What are the key properties of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 2.86, 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-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).