N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

C31H30F3N7O3 — CID 171396066

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(O[C@H]6CCOC6)nn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3N7O3/c1-39-9-11-40(12-10-39)19-22-3-4-24(15-27(22)31(32,33)34)37-30(42)23-14-21(16-35-17-23)2-5-25-18-36-28-6-7-29(38-41(25)28)44-26-8-13-43-20-26/h3-4,6-7,14-18,26H,8-13,19-20H2,1H3,(H,37,42)/t26-/m0/s1
InChIKeyZNGBDNRVFSCZID-SANMLTNESA-N
MW605.62 g/mol
LogP3.71
Rot. Bonds6

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 171396066) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
PubChem CID171396066
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(O[C@H]6CCOC6)nn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3N7O3/c1-39-9-11-40(12-10-39)19-22-3-4-24(15-27(22)31(32,33)34)37-30(42)23-14-21(16-35-17-23)2-5-25-18-36-28-6-7-29(38-41(25)28)44-26-8-13-43-20-26/h3-4,6-7,14-18,26H,8-13,19-20H2,1H3,(H,37,42)/t26-/m0/s1
InChIKeyZNGBDNRVFSCZID-SANMLTNESA-N
XLogP3.71
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (CID 171396066) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(O[C@H]6CCOC6)nn45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
The InChIKey is ZNGBDNRVFSCZID-SANMLTNESA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-39-9-11-40(12-10-39)19-22-3-4-24(15-27(22)31(32,33)34)37-30(42)23-14-21(16-35-17-23)2-5-25-18-36-28-6-7-29(38-41(25)28)44-26-8-13-43-20-26/h3-4,6-7,14-18,26H,8-13,19-20H2,1H3,(H,37,42)/t26-/m0/s1.
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 171396066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).