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

C27H25F4N7O2 — CID 168988264

IUPACN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)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(C4CC(F)(F)C4)cc23)C[C@@H]1N
InChIInChI=1S/C27H25F4N7O2/c1-14-11-36(13-19(14)32)24-16-12-37(15-9-27(30,31)10-15)34-20(16)5-6-21(24)33-26(40)22-7-8-23(39)38(35-22)25-17(28)3-2-4-18(25)29/h2-8,12,14-15,19H,9-11,13,32H2,1H3,(H,33,40)/t14-,19+/m1/s1
InChIKeyBQEGESGTMFBRFY-KUHUBIRLSA-N
MW555.54 g/mol
LogP3.87
Rot. Bonds5

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

N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988264) has the molecular formula C27H25F4N7O2 and a molecular weight of 555.54 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988264
Molecular FormulaC27H25F4N7O2
Molecular Weight555.54 g/mol
Exact Mass555.20
IUPAC NameN-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)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(C4CC(F)(F)C4)cc23)C[C@@H]1N
InChIInChI=1S/C27H25F4N7O2/c1-14-11-36(13-19(14)32)24-16-12-37(15-9-27(30,31)10-15)34-20(16)5-6-21(24)33-26(40)22-7-8-23(39)38(35-22)25-17(28)3-2-4-18(25)29/h2-8,12,14-15,19H,9-11,13,32H2,1H3,(H,33,40)/t14-,19+/m1/s1
InChIKeyBQEGESGTMFBRFY-KUHUBIRLSA-N
XLogP3.87
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988264) is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)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(C4CC(F)(F)C4)cc23)C[C@@H]1N.
What is the InChIKey of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is BQEGESGTMFBRFY-KUHUBIRLSA-N. The full InChI is InChI=1S/C27H25F4N7O2/c1-14-11-36(13-19(14)32)24-16-12-37(15-9-27(30,31)10-15)34-20(16)5-6-21(24)33-26(40)22-7-8-23(39)38(35-22)25-17(28)3-2-4-18(25)29/h2-8,12,14-15,19H,9-11,13,32H2,1H3,(H,33,40)/t14-,19+/m1/s1.
What are the key properties of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-2-(3,3-difluorocyclobutyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 555.54 g/mol, XLogP of 3.87, 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-(3,3-difluorocyclobutyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).