N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide

C27H26ClF2N7O3 — CID 155074197

IUPACN-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)CN4CC(F)(F)C4)cn3n2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF2N7O3/c1-16-20(26(40)31-9-8-22(38)17-2-4-19(28)5-3-17)10-18(11-32-16)21-6-7-24-33-23(12-37(24)35-21)34-25(39)13-36-14-27(29,30)15-36/h2-7,10-12,22,38H,8-9,13-15H2,1H3,(H,31,40)(H,34,39)/t22-/m1/s1
InChIKeyQHXPQRIUXPVCCT-JOCHJYFZSA-N
MW570.00 g/mol
LogP3.50
Rot. Bonds9

About N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide

N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide (PubChem CID 155074197) has the molecular formula C27H26ClF2N7O3 and a molecular weight of 570.00 g/mol. Its IUPAC name is N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide
PubChem CID155074197
Molecular FormulaC27H26ClF2N7O3
Molecular Weight570.00 g/mol
Exact Mass569.18
IUPAC NameN-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)CN4CC(F)(F)C4)cn3n2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF2N7O3/c1-16-20(26(40)31-9-8-22(38)17-2-4-19(28)5-3-17)10-18(11-32-16)21-6-7-24-33-23(12-37(24)35-21)34-25(39)13-36-14-27(29,30)15-36/h2-7,10-12,22,38H,8-9,13-15H2,1H3,(H,31,40)(H,34,39)/t22-/m1/s1
InChIKeyQHXPQRIUXPVCCT-JOCHJYFZSA-N
XLogP3.50
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.00
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide (CID 155074197) is N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2ccc3nc(NC(=O)CN4CC(F)(F)C4)cn3n2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?
The InChIKey is QHXPQRIUXPVCCT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26ClF2N7O3/c1-16-20(26(40)31-9-8-22(38)17-2-4-19(28)5-3-17)10-18(11-32-16)21-6-7-24-33-23(12-37(24)35-21)34-25(39)13-36-14-27(29,30)15-36/h2-7,10-12,22,38H,8-9,13-15H2,1H3,(H,31,40)(H,34,39)/t22-/m1/s1.
What are the key properties of N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide?
N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide has a molecular weight of 570.00 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(3,3-difluoroazetidin-1-yl)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).