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

C28H29F2N7O3 — CID 168988148

IUPACN-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC1(C)CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3nn([C@H]4CCOC4)cc23)C[C@H]1N
InChIInChI=1S/C28H29F2N7O3/c1-28(2)15-35(13-23(28)31)25-17-12-36(16-10-11-40-14-16)33-20(17)6-7-21(25)32-27(39)22-8-9-24(38)37(34-22)26-18(29)4-3-5-19(26)30/h3-9,12,16,23H,10-11,13-15,31H2,1-2H3,(H,32,39)/t16-,23+/m0/s1
InChIKeyYQMQKOLNPNAFOM-QMHKHESXSA-N
MW549.58 g/mol
LogP3.25
Rot. Bonds5

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

N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988148) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988148
Molecular FormulaC28H29F2N7O3
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC NameN-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCC1(C)CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3nn([C@H]4CCOC4)cc23)C[C@H]1N
InChIInChI=1S/C28H29F2N7O3/c1-28(2)15-35(13-23(28)31)25-17-12-36(16-10-11-40-14-16)33-20(17)6-7-21(25)32-27(39)22-8-9-24(38)37(34-22)26-18(29)4-3-5-19(26)30/h3-9,12,16,23H,10-11,13-15,31H2,1-2H3,(H,32,39)/t16-,23+/m0/s1
InChIKeyYQMQKOLNPNAFOM-QMHKHESXSA-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

Analyze N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-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-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-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-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988148) is N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-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-[(3S)-oxolan-3-yl]indazol-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-[(3S)-oxolan-3-yl]indazol-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([C@H]4CCOC4)cc23)C[C@H]1N.
What is the InChIKey of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is YQMQKOLNPNAFOM-QMHKHESXSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c1-28(2)15-35(13-23(28)31)25-17-12-36(16-10-11-40-14-16)33-20(17)6-7-21(25)32-27(39)22-8-9-24(38)37(34-22)26-18(29)4-3-5-19(26)30/h3-9,12,16,23H,10-11,13-15,31H2,1-2H3,(H,32,39)/t16-,23+/m0/s1.
What are the key properties of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-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-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).