N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide

C29H29F3N6O3 — CID 76533620

IUPACN-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
SMILESCC(C(=O)NCC1CCCO1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C29H29F3N6O3/c1-18(27(39)34-15-24-6-3-11-41-24)19-7-9-20(10-8-19)22-13-26-33-16-25(38(26)36-14-22)21-4-2-5-23(12-21)37-28(40)35-17-29(30,31)32/h2,4-5,7-10,12-14,16,18,24H,3,6,11,15,17H2,1H3,(H,34,39)(H2,35,37,40)
InChIKeyQWMRDTRZHAIJRU-UHFFFAOYSA-N
MW566.58 g/mol
LogP5.15
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide

N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide (PubChem CID 76533620) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
PubChem CID76533620
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC NameN-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
SMILESCC(C(=O)NCC1CCCO1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C29H29F3N6O3/c1-18(27(39)34-15-24-6-3-11-41-24)19-7-9-20(10-8-19)22-13-26-33-16-25(38(26)36-14-22)21-4-2-5-23(12-21)37-28(40)35-17-29(30,31)32/h2,4-5,7-10,12-14,16,18,24H,3,6,11,15,17H2,1H3,(H,34,39)(H2,35,37,40)
InChIKeyQWMRDTRZHAIJRU-UHFFFAOYSA-N
XLogP5.15
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
CID 57386929
N-(oxan-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
CID 57384888
1-[3-[7-[1-[3-(cyanomethyl)-1-(oxolane-3-carbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 57386163
2-[[3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
CID 147547585
1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320974
1-[3-(2-aminopyrimidin-5-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 70921160
1-[3-[7-(5-methyl-1,3-oxazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320919
1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321130
1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766773
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936
1-[3-(7-cyclopropylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;formic acid
CID 68596128
1-[3-[7-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321115

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide (CID 76533620) is N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide is CC(C(=O)NCC1CCCO1)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
The InChIKey is QWMRDTRZHAIJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3/c1-18(27(39)34-15-24-6-3-11-41-24)19-7-9-20(10-8-19)22-13-26-33-16-25(38(26)36-14-22)21-4-2-5-23(12-21)37-28(40)35-17-29(30,31)32/h2,4-5,7-10,12-14,16,18,24H,3,6,11,15,17H2,1H3,(H,34,39)(H2,35,37,40).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide has a molecular weight of 566.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide is sourced from PubChem (CID 76533620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).