N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C29H26F5N7O2 — CID 168988272

IUPACN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]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)ccc3nn(C45CC(C(F)(F)F)(C4)C5)cc23)C[C@@H]1N
InChIInChI=1S/C29H26F5N7O2/c1-15-9-39(11-19(15)35)24-16-10-40(28-12-27(13-28,14-28)29(32,33)34)37-20(16)5-6-21(24)36-26(43)22-7-8-23(42)41(38-22)25-17(30)3-2-4-18(25)31/h2-8,10,15,19H,9,11-14,35H2,1H3,(H,36,43)/t15-,19+,27?,28?/m1/s1
InChIKeyHZRUDUNMODFLJI-PZWUYMCLSA-N
MW599.56 g/mol
LogP4.34
Rot. Bonds5

About N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988272) has the molecular formula C29H26F5N7O2 and a molecular weight of 599.56 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988272
Molecular FormulaC29H26F5N7O2
Molecular Weight599.56 g/mol
Exact Mass599.21
IUPAC NameN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]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)ccc3nn(C45CC(C(F)(F)F)(C4)C5)cc23)C[C@@H]1N
InChIInChI=1S/C29H26F5N7O2/c1-15-9-39(11-19(15)35)24-16-10-40(28-12-27(13-28,14-28)29(32,33)34)37-20(16)5-6-21(24)36-26(43)22-7-8-23(42)41(38-22)25-17(30)3-2-4-18(25)31/h2-8,10,15,19H,9,11-14,35H2,1H3,(H,36,43)/t15-,19+,27?,28?/m1/s1
InChIKeyHZRUDUNMODFLJI-PZWUYMCLSA-N
XLogP4.34
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]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]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]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]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988272) is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]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]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]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]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]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)ccc3nn(C45CC(C(F)(F)F)(C4)C5)cc23)C[C@@H]1N.
What is the InChIKey of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is HZRUDUNMODFLJI-PZWUYMCLSA-N. The full InChI is InChI=1S/C29H26F5N7O2/c1-15-9-39(11-19(15)35)24-16-10-40(28-12-27(13-28,14-28)29(32,33)34)37-20(16)5-6-21(24)36-26(43)22-7-8-23(42)41(38-22)25-17(30)3-2-4-18(25)31/h2-8,10,15,19H,9,11-14,35H2,1H3,(H,36,43)/t15-,19+,27?,28?/m1/s1.
What are the key properties of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 599.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).